Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches

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} div.type-section h2 { font-size: 20px; line-height: 26px; font-weight: 300; } div.type-section h3 { margin-left: 15px; margin-bottom: 0px; font-weight: 300; } .journal-tabs .tab-title.active a { } </style> <link rel="stylesheet" href="https://pub.mdpi-res.com/assets/css/slick.css?f38b2db10e01b157?1739771134"> <meta name="title" content="Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches"> <meta name="description" content="A series of new quinazolin-2,4-dione derivatives incorporating amide/eight-membered nitrogen-heterocycles 2a–c, in addition, acylthiourea/amide/dithiolan-4-one and/or phenylthiazolidin-4-one 3a–d and 4a–d. The starting compound 1 was prepared by reaction of 4-(2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl)-benzoyl chloride with ammonium thiocyanate and cyanoacetic acid hydrazide. The reaction of 1 with strong electrophiles, namely, o-aminophenol, o-amino thiophenol, and/or o-phenylene diamine, resulted in corresponding quinazolin-2,4-dione derivatives incorporating eight-membered nitrogen-heterocycles 2a–d. Compounds 3a–d and 4a–d were synthesized in good-to-excellent yield through a one-pot multi-component reaction (MCR) of 1 with carbon disulfide and/or phenyl isocyanate under mild alkaline conditions, followed by ethyl chloroacetate, ethyl iodide, methyl iodide, and/or concentrated HCl, respectively. The obtained products were physicochemically characterized by melting points, elemental analysis, and spectroscopic techniques, such as FT-IR, 1H-NMR, 13C-NMR, and MS. The antibacterial efficacy of the obtained eleven molecules was examined in vitro against two Gram-positive bacterial strains (Staphylococcus aureus and Staphylococcus haemolyticus). Furthermore, Computer-Aided Drug Design (CADD) was performed on the synthesized derivatives, standard drug (Methotrexate), and reported antibacterial drug with the target enzymes of bacterial strains (S. aureus and S. haemolyticus) to explain their binding mode of actions. Notably, our findings highlight compounds 2b and 2c as showing both the best antibacterial activity and docking scores against the targets. Finally, according to ADMET predictions, compounds 2b and 2c possessed acceptable pharmacokinetics properties and drug-likeness properties." > <link rel="image_src" href="https://pub.mdpi-res.com/img/journals/molecules-logo.png?8600e93ff98dbf14" > <meta name="dc.title" content="Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches"> <meta name="dc.creator" content="Aboubakr H. Abdelmonsef"> <meta name="dc.creator" content="Mohamed El-Naggar"> <meta name="dc.creator" content="Amal O. A. Ibrahim"> <meta name="dc.creator" content="Asmaa S. Abdelgeliel"> <meta name="dc.creator" content="Ihsan A. Shehadi"> <meta name="dc.creator" content="Ahmed M. Mosallam"> <meta name="dc.creator" content="Ahmed Khodairy"> <meta name="dc.type" content="Article"> <meta name="dc.source" content="Molecules 2024, Vol. 29, Page 5529"> <meta name="dc.date" content="2024-11-22"> <meta name ="dc.identifier" content="10.3390/molecules29235529"> <meta name="dc.publisher" content="Multidisciplinary Digital Publishing Institute"> <meta name="dc.rights" content="http://creativecommons.org/licenses/by/3.0/"> <meta name="dc.format" content="application/pdf" > <meta name="dc.language" content="en" > <meta name="dc.description" content="A series of new quinazolin-2,4-dione derivatives incorporating amide/eight-membered nitrogen-heterocycles 2a–c, in addition, acylthiourea/amide/dithiolan-4-one and/or phenylthiazolidin-4-one 3a–d and 4a–d. The starting compound 1 was prepared by reaction of 4-(2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl)-benzoyl chloride with ammonium thiocyanate and cyanoacetic acid hydrazide. The reaction of 1 with strong electrophiles, namely, o-aminophenol, o-amino thiophenol, and/or o-phenylene diamine, resulted in corresponding quinazolin-2,4-dione derivatives incorporating eight-membered nitrogen-heterocycles 2a–d. Compounds 3a–d and 4a–d were synthesized in good-to-excellent yield through a one-pot multi-component reaction (MCR) of 1 with carbon disulfide and/or phenyl isocyanate under mild alkaline conditions, followed by ethyl chloroacetate, ethyl iodide, methyl iodide, and/or concentrated HCl, respectively. The obtained products were physicochemically characterized by melting points, elemental analysis, and spectroscopic techniques, such as FT-IR, 1H-NMR, 13C-NMR, and MS. The antibacterial efficacy of the obtained eleven molecules was examined in vitro against two Gram-positive bacterial strains (Staphylococcus aureus and Staphylococcus haemolyticus). Furthermore, Computer-Aided Drug Design (CADD) was performed on the synthesized derivatives, standard drug (Methotrexate), and reported antibacterial drug with the target enzymes of bacterial strains (S. aureus and S. haemolyticus) to explain their binding mode of actions. Notably, our findings highlight compounds 2b and 2c as showing both the best antibacterial activity and docking scores against the targets. Finally, according to ADMET predictions, compounds 2b and 2c possessed acceptable pharmacokinetics properties and drug-likeness properties." > <meta name="dc.subject" content="quinazolin-2,4-dione" > <meta name="dc.subject" content="eight-membered nitrogen-heterocycles" > <meta name="dc.subject" content="dithiolan-4-one" > <meta name="dc.subject" content="phenyl-thiazolidin-4-one" > <meta name="dc.subject" content="antibacterial assessment" > <meta name="dc.subject" content="molecular docking" > <meta name ="prism.issn" content="1420-3049"> <meta name ="prism.publicationName" content="Molecules"> <meta name ="prism.publicationDate" content="2024-11-22"> <meta name ="prism.volume" content="29"> <meta name ="prism.number" content="23"> <meta name ="prism.section" content="Article" > <meta name ="prism.startingPage" content="5529" > <meta name="citation_issn" content="1420-3049"> <meta name="citation_journal_title" content="Molecules"> <meta name="citation_publisher" content="Multidisciplinary Digital Publishing Institute"> <meta name="citation_title" content="Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches"> <meta name="citation_publication_date" content="2024/1"> <meta name="citation_online_date" content="2024/11/22"> <meta name="citation_volume" content="29"> <meta name="citation_issue" content="23"> <meta name="citation_firstpage" content="5529"> <meta name="citation_author" content="Abdelmonsef, Aboubakr H."> <meta name="citation_author" content="El-Naggar, Mohamed"> <meta name="citation_author" content="Ibrahim, Amal O. A."> <meta name="citation_author" content="Abdelgeliel, Asmaa S."> <meta name="citation_author" content="Shehadi, Ihsan A."> <meta name="citation_author" content="Mosallam, Ahmed M."> <meta name="citation_author" content="Khodairy, Ahmed"> <meta name="citation_doi" content="10.3390/molecules29235529"> <meta name="citation_id" content="mdpi-molecules29235529"> <meta name="citation_abstract_html_url" content="https://www.mdpi.com/1420-3049/29/23/5529"> <meta name="citation_pdf_url" content="https://www.mdpi.com/1420-3049/29/23/5529/pdf?version=1732613076"> <link rel="alternate" type="application/pdf" title="PDF Full-Text" href="https://www.mdpi.com/1420-3049/29/23/5529/pdf?version=1732613076"> <meta name="fulltext_pdf" content="https://www.mdpi.com/1420-3049/29/23/5529/pdf?version=1732613076"> <meta name="citation_fulltext_html_url" content="https://www.mdpi.com/1420-3049/29/23/5529/htm"> <link rel="alternate" type="text/html" title="HTML Full-Text" href="https://www.mdpi.com/1420-3049/29/23/5529/htm"> <meta name="fulltext_html" content="https://www.mdpi.com/1420-3049/29/23/5529/htm"> <link rel="alternate" type="text/xml" title="XML Full-Text" href="https://www.mdpi.com/1420-3049/29/23/5529/xml"> <meta name="fulltext_xml" content="https://www.mdpi.com/1420-3049/29/23/5529/xml"> <meta name="citation_xml_url" content="https://www.mdpi.com/1420-3049/29/23/5529/xml"> <meta name="twitter:card" content="summary" /> <meta name="twitter:site" content="@MDPIOpenAccess" /> <meta name="twitter:image" content="https://pub.mdpi-res.com/img/journals/molecules-logo-social.png?8600e93ff98dbf14" /> <meta property="fb:app_id" content="131189377574"/> <meta property="og:site_name" content="MDPI"/> <meta property="og:type" content="article"/> <meta property="og:url" content="https://www.mdpi.com/1420-3049/29/23/5529" /> <meta property="og:title" content="Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches" /> <meta property="og:description" content="A series of new quinazolin-2,4-dione derivatives incorporating amide/eight-membered nitrogen-heterocycles 2a–c, in addition, acylthiourea/amide/dithiolan-4-one and/or phenylthiazolidin-4-one 3a–d and 4a–d. The starting compound 1 was prepared by reaction of 4-(2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl)-benzoyl chloride with ammonium thiocyanate and cyanoacetic acid hydrazide. The reaction of 1 with strong electrophiles, namely, o-aminophenol, o-amino thiophenol, and/or o-phenylene diamine, resulted in corresponding quinazolin-2,4-dione derivatives incorporating eight-membered nitrogen-heterocycles 2a–d. Compounds 3a–d and 4a–d were synthesized in good-to-excellent yield through a one-pot multi-component reaction (MCR) of 1 with carbon disulfide and/or phenyl isocyanate under mild alkaline conditions, followed by ethyl chloroacetate, ethyl iodide, methyl iodide, and/or concentrated HCl, respectively. The obtained products were physicochemically characterized by melting points, elemental analysis, and spectroscopic techniques, such as FT-IR, 1H-NMR, 13C-NMR, and MS. The antibacterial efficacy of the obtained eleven molecules was examined in vitro against two Gram-positive bacterial strains (Staphylococcus aureus and Staphylococcus haemolyticus). Furthermore, Computer-Aided Drug Design (CADD) was performed on the synthesized derivatives, standard drug (Methotrexate), and reported antibacterial drug with the target enzymes of bacterial strains (S. aureus and S. haemolyticus) to explain their binding mode of actions. Notably, our findings highlight compounds 2b and 2c as showing both the best antibacterial activity and docking scores against the targets. Finally, according to ADMET predictions, compounds 2b and 2c possessed acceptable pharmacokinetics properties and drug-likeness properties." /> <meta property="og:image" content="https://pub.mdpi-res.com/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g001-550.jpg?1732613202" /> <link rel="alternate" type="application/rss+xml" title="MDPI Publishing - Latest articles" href="https://www.mdpi.com/rss"> <meta name="google-site-verification" content="PxTlsg7z2S00aHroktQd57fxygEjMiNHydKn3txhvwY"> <meta name="facebook-domain-verification" content="mcoq8dtq6sb2hf7z29j8w515jjoof7" /> <script id="Cookiebot" data-cfasync="false" src="https://consent.cookiebot.com/uc.js" data-cbid="51491ddd-fe7a-4425-ab39-69c78c55829f" type="text/javascript" async></script>  <script type="text/plain" data-cookieconsent="statistics"> (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start': new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0], j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src= 'https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f); 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Access</span><span class="label articletype">Article</span></div> <h1 class="title hypothesis_container" itemprop="name"> Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches </h1> <div class="art-authors hypothesis_container"> by <span class="inlineblock "><div class='profile-card-drop' data-dropdown='profile-card-drop13434360' data-options='is_hover:true, hover_timeout:5000'> Aboubakr H. 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height:6px;"></span> <div></div> <div style="margin: 5px 0 15px 0;" class="hypothesis_container"> <div class="art-affiliations"> <div class="affiliation "> <div class="affiliation-item"><sup>1</sup></div> <div class="affiliation-name ">Department of Chemistry, Faculty of Science, South Valley University, Qena 83523, Egypt</div> </div> <div class="affiliation "> <div class="affiliation-item"><sup>2</sup></div> <div class="affiliation-name ">Pure and Applied Chemistry Group, Chemistry Department, College of Sciences, University of Sharjah, Sharjah 27272, United Arab Emirates</div> </div> <div class="affiliation "> <div class="affiliation-item"><sup>3</sup></div> <div class="affiliation-name ">Department of Botany and Microbiology, Faculty of Science, South Valley University, Qena 83523, Egypt</div> </div> <div class="affiliation "> <div class="affiliation-item"><sup>4</sup></div> <div class="affiliation-name ">Department of Chemistry, Faculty of Science, Sohag University, Sohag 82524, Egypt</div> </div> <div class="affiliation"> <div class="affiliation-item"><sup>*</sup></div> <div class="affiliation-name ">Author to whom correspondence should be addressed. </div> </div> </div> </div> <div class="bib-identity" style="margin-bottom: 10px;"> <em>Molecules</em> <b>2024</b>, <em>29</em>(23), 5529; <a href="https://doi.org/10.3390/molecules29235529">https://doi.org/10.3390/molecules29235529</a> </div> <div class="pubhistory" style="font-weight: bold; padding-bottom: 10px;"> <span style="display: inline-block">Submission received: 28 September 2024</span> / <span style="display: inline-block">Revised: 18 November 2024</span> / <span style="display: inline-block">Accepted: 19 November 2024</span> / <span style="display: inline-block">Published: 22 November 2024</span> </div> <div class="belongsTo" style="margin-bottom: 10px;"> (This article belongs to the Section <a href="/journal/molecules/sections/organic_chemistry">Organic Chemistry</a>)<br/> </div> <div class="highlight-box1"> <div class="download"> <a class="button button--color-inversed button--drop-down" data-dropdown="drop-download-1527308" aria-controls="drop-supplementary-1527308" aria-expanded="false"> Download <i class="material-icons">keyboard_arrow_down</i> </a> <div id="drop-download-1527308" class="f-dropdown label__btn__dropdown label__btn__dropdown--button" data-dropdown-content aria-hidden="true" tabindex="-1"> <a class="UD_ArticlePDF" href="/1420-3049/29/23/5529/pdf?version=1732613076" data-name="Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches" data-journal="molecules">Download PDF</a> <br/> <a id="js-pdf-with-cover-access-captcha" href="#" data-target="/1420-3049/29/23/5529/pdf-with-cover" class="accessCaptcha">Download PDF with Cover</a> <br/> <a id="js-xml-access-captcha" href="#" data-target="/1420-3049/29/23/5529/xml" class="accessCaptcha">Download XML</a> <br/> <a href="/1420-3049/29/23/5529/epub" id="epub_link">Download Epub</a> <br/> <a href="javascript:void(0);" data-reveal-id="supplementaryModal">Download Supplementary Material</a> <br/> </div> <div class="js-browse-figures" style="display: inline-block;"> <a href="#" class="button button--color-inversed margin-bottom-10 openpopupgallery UI_BrowseArticleFigures" data-target='article-popup' data-counterslink = "https://www.mdpi.com/1420-3049/29/23/5529/browse" >Browse Figures</a> </div> <div id="article-popup" class="popupgallery" style="display: inline; line-height: 200%"> <a href="https://pub.mdpi-res.com/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g001.png?1732613199" title=" <strong>Figure 1</strong><br/> <p>Reported antibacterial agents incorporating (<b>A</b>) quinazoline, (<b>B</b>) azocine, and (<b>C</b>) dithiolan-4-one and/or phenyl-thiazolidin-4-one moieties.</p> "> </a> <a href="https://pub.mdpi-res.com/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g002.png?1732613203" title=" <strong>Figure 2</strong><br/> <p>Comparison of the MBC/MIC ratios of each compound tested against both bacterial strains. A ratio of ≤2 was considered indicative of strong bactericidal activity, and the majority of the compounds tested exhibited such effectiveness.</p> "> </a> <a href="https://pub.mdpi-res.com/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g003.png?1732613208" title=" <strong>Figure 3</strong><br/> <p>2D (<b>left side</b>) and 3D (<b>right side</b>) interactions of best-docked compounds, standard drug, and reported antibacterial drug against 2W9S enzyme.</p> "> </a> <a href="https://pub.mdpi-res.com/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g004.png?1732613212" title=" <strong>Figure 4</strong><br/> <p>2D (<b>left side</b>) and 3D (<b>right side</b>) interactions of best-docked compounds, standard drug, and reported antibacterial drug against 1Q46 enzyme.</p> "> </a> <a href="https://pub.mdpi-res.com/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch001.png?1732613214" title=" <strong>Scheme 1</strong><br/> <p>Synthetic routes of compounds <b>2a</b>–<b>c</b>, <b>3a</b>–<b>d</b> and <b>4a</b>–<b>d</b>.</p> "> </a> <a href="https://pub.mdpi-res.com/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch002.png?1732613218" title=" <strong>Scheme 2</strong><br/> <p>Synthetic pathway of compound <b>3a</b>.</p> "> </a> </div> <a class="button button--color-inversed" href="/1420-3049/29/23/5529/review_report">Review Reports</a> <a class="button button--color-inversed" href="/1420-3049/29/23/5529/notes">Versions Notes</a> </div> </div> <div class="responsive-moving-container small hidden" data-id="article-counters" style="margin-top: 15px;"></div> <div class="html-dynamic"> <section> <div class="art-abstract art-abstract-new in-tab hypothesis_container"> <p> <div><section class="html-abstract" id="html-abstract"> <h2 id="html-abstract-title">Abstract</h2><b>:</b> <div class="html-p">A series of new quinazolin-2,4-dione derivatives incorporating amide/eight-membered nitrogen-heterocycles <b>2a</b>–<b>c</b>, in addition, acylthiourea/amide/dithiolan-4-one and/or phenylthiazolidin-4-one <b>3a</b>–<b>d</b> and <b>4a</b>–<b>d</b>. The starting compound <b>1</b> was prepared by reaction of 4-(2,4-dioxo-1,4-dihydro-2<span class="html-italic">H</span>-quinazolin-3-yl)-benzoyl chloride with ammonium thiocyanate and cyanoacetic acid hydrazide. The reaction of <b>1</b> with strong electrophiles, namely, <span class="html-italic">o</span>-aminophenol, <span class="html-italic">o</span>-amino thiophenol, and/or <span class="html-italic">o</span>-phenylene diamine, resulted in corresponding quinazolin-2,4-dione derivatives incorporating eight-membered nitrogen-heterocycles <b>2a</b>–<b>d</b>. Compounds <b>3a</b>–<b>d</b> and <b>4a</b>–<b>d</b> were synthesized in good-to-excellent yield through a one-pot multi-component reaction (MCR) of <b>1</b> with carbon disulfide and/or phenyl isocyanate under mild alkaline conditions, followed by ethyl chloroacetate, ethyl iodide, methyl iodide, and/or concentrated HCl, respectively. The obtained products were physicochemically characterized by melting points, elemental analysis, and spectroscopic techniques, such as FT-IR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, and MS. The antibacterial efficacy of the obtained eleven molecules was examined in vitro against two Gram-positive bacterial strains (<span class="html-italic">Staphylococcus aureus</span> and <span class="html-italic">Staphylococcus haemolyticus</span>). Furthermore, Computer-Aided Drug Design (CADD) was performed on the synthesized derivatives, standard drug (Methotrexate), and reported antibacterial drug with the target enzymes of bacterial strains (<span class="html-italic">S. aureus</span> and <span class="html-italic">S. haemolyticus</span>) to explain their binding mode of actions. Notably, our findings highlight compounds <b>2b</b> and <b>2c</b> as showing both the best antibacterial activity and docking scores against the targets. Finally, according to ADMET predictions, compounds <b>2b</b> and <b>2c</b> possessed acceptable pharmacokinetics properties and drug-likeness properties.</div> </section> <div id="html-keywords"> <div class="html-gwd-group"><div id="html-keywords-title">Keywords: </div><a href="/search?q=quinazolin-2%2C4-dione">quinazolin-2,4-dione</a>; <a href="/search?q=eight-membered+nitrogen-heterocycles">eight-membered nitrogen-heterocycles</a>; <a href="/search?q=dithiolan-4-one">dithiolan-4-one</a>; <a href="/search?q=phenyl-thiazolidin-4-one">phenyl-thiazolidin-4-one</a>; <a href="/search?q=antibacterial+assessment">antibacterial assessment</a>; <a href="/search?q=molecular+docking">molecular docking</a></div> <div> </div> </div> </div> </p> </div> </section> </div> <div class="hypothesis_container"> <ul class="menu html-nav" data-prev-node="#html-quick-links-title"> </ul> <div class="html-body"> <section id='sec1-molecules-29-05529' type='intro'><h2 data-nested='1'> 1. Introduction</h2><div class='html-p'>Nitrogen-heterocyclic compounds are of particular interest by virtue of their biological and pharmacological activity [<a href="#B1-molecules-29-05529" class="html-bibr">1</a>,<a href="#B2-molecules-29-05529" class="html-bibr">2</a>,<a href="#B3-molecules-29-05529" class="html-bibr">3</a>,<a href="#B4-molecules-29-05529" class="html-bibr">4</a>,<a href="#B5-molecules-29-05529" class="html-bibr">5</a>]. Quiet recently, compounds incorporating a quinazolin-2,4-dione moiety represented an inexhaustible inspiration for the design and development of novel semisynthetic or synthetic agents with a broad spectrum of bioactivities [<a href="#B6-molecules-29-05529" class="html-bibr">6</a>,<a href="#B7-molecules-29-05529" class="html-bibr">7</a>]. Quinazolin-2,4-diones stand out as promising candidates in pharmacology, having several biological activities, including anticancer [<a href="#B8-molecules-29-05529" class="html-bibr">8</a>], antibacterial [<a href="#B9-molecules-29-05529" class="html-bibr">9</a>], anti-malarial [<a href="#B10-molecules-29-05529" class="html-bibr">10</a>], and anti-inflammatory [<a href="#B8-molecules-29-05529" class="html-bibr">8</a>].</div><div class='html-p'>Eight-membered nitrogen-heterocycles such as azocine are considered privileged structures found in a variety of natural products and bioactive molecules [<a href="#B11-molecules-29-05529" class="html-bibr">11</a>,<a href="#B12-molecules-29-05529" class="html-bibr">12</a>,<a href="#B13-molecules-29-05529" class="html-bibr">13</a>,<a href="#B14-molecules-29-05529" class="html-bibr">14</a>]. They play a fundamental role in medicinal and pharmaceutical chemistry. They serve as a key scaffold for the design and development of various inhibitors, including broad-spectrum antibacterial drug candidates [<a href="#B15-molecules-29-05529" class="html-bibr">15</a>,<a href="#B16-molecules-29-05529" class="html-bibr">16</a>]. For example, AZOCIN-500<sup>®</sup> (Azithromycin) is an antibiotic that is utilized in the treatment of bacterial infections and typhoid fever. AZOCIN-500<sup>®</sup> stops bacterial growth and infection spread [<a href="#B12-molecules-29-05529" class="html-bibr">12</a>,<a href="#B17-molecules-29-05529" class="html-bibr">17</a>].</div><div class='html-p'>Recent studies on derivatives incorporating amide and acylthiourea moieties exhibited a broad spectrum of biological applications, e.g., antibacterial, antiviral, and antioxidant activity [<a href="#B18-molecules-29-05529" class="html-bibr">18</a>,<a href="#B19-molecules-29-05529" class="html-bibr">19</a>,<a href="#B20-molecules-29-05529" class="html-bibr">20</a>,<a href="#B21-molecules-29-05529" class="html-bibr">21</a>,<a href="#B22-molecules-29-05529" class="html-bibr">22</a>].</div><div class='html-p'>Thiazolidin-4-one is considered an essential heterocyclic scaffold in medicinal chemistry. Moreover, it has a broad range of biological activities, including antibacterial, anticancer, and anti-inflammatory [<a href="#B23-molecules-29-05529" class="html-bibr">23</a>,<a href="#B24-molecules-29-05529" class="html-bibr">24</a>,<a href="#B25-molecules-29-05529" class="html-bibr">25</a>], <a href="#molecules-29-05529-f001" class="html-fig">Figure 1</a>.</div><div class='html-p'>In addition, the molecular hybridization approach is responsible for good antibacterial activity [<a href="#B26-molecules-29-05529" class="html-bibr">26</a>].</div><div class='html-p'>Inspired by the data collected, as well as in continuation of our efforts to synthesize new and promising antibacterial inhibitors [<a href="#B19-molecules-29-05529" class="html-bibr">19</a>,<a href="#B27-molecules-29-05529" class="html-bibr">27</a>]. Herein, a new series of eleven compounds with various bioactive moieties such as quinazolin-2,4-dione, amide, eight-membered nitrogen-heterocycles, acylthiourea, dithiolan-4-one and/or phenyl-thiazolidin-4-one were synthesized. Virtual screening on diverse quinazolin-2,4-dione derivatives and standard drugs to unveil their inhibition potential against the target enzymes was performed. Furthermore, biological evaluations of the new quinazolin-2,4-dione derivatives were performed against two Gram-positive bacterial strains, namely, <span class='html-italic'>Staphylococcus aureus</span> and <span class='html-italic'>Staphylococcus haemolyticus</span>. Finally, the ADME/Tox and drug-likeness properties of the best-docked compounds and methotrexate were checked using AdmetSAR, Mol inspiration, and SwissADME web servers.</div></section><section id='sec2-molecules-29-05529' type='results'><h2 data-nested='1'> 2. Results and Discussion</h2><section id='sec2dot1-molecules-29-05529' type=''><h4 class='html-italic' data-nested='2'> 2.1. Chemistry</h4><div class='html-p'>Compound <b>1</b> was reported earlier in our previous study [<a href="#B18-molecules-29-05529" class="html-bibr">18</a>]. Compounds <b>2a</b>–<b>c</b>, quinazolin-2,4-diones attached to eight-membered nitrogen-heterocycles, such as oxa/thia/tri/tetr-azocine, were synthesized via the reaction of <b>1</b> with strong electrophiles, namely, <span class='html-italic'>o</span>-aminophenol, <span class='html-italic'>o</span>-aminothiophenol, and <span class='html-italic'>o</span>-phenylene diamine, respectively (<a href="#molecules-29-05529-sch001" class="html-scheme">Scheme 1</a>). The chemical structures of the new compounds <b>2a</b>–<b>c</b> were elucidated based on spectroscopic data. For instance, the FT-IR spectrum of <b>2a</b> showed bands at 3180, 1709, 1660, and 1609 cm<sup>−1</sup> attributed to NH, C=O, and C=N groups, respectively. A band at 2265 cm<sup>−1</sup> was assignable to a C≡N group, indicating that the nucleophilic attack did not occur at the C≡N group. The <sup>1</sup>H-NMR spectrum of <b>2a</b> showed signals attributed to NH, CH<sub>2</sub>N, and aromatic protons at 11.62, 4.02, and 7.74–8.04 ppm. Further evidence was gained from the mass spectrum; it showed the correct molecular ion peak at <span class='html-italic'>m</span>/<span class='html-italic'>z</span> 479 beside some other important peaks.</div><div class='html-p'>On the other hand, compounds with an activated methylene group react as carbanions in the presence of a base with the electrophilic carbon disulfide to yield dithiocarboxylates. This can be converted to ketene dithioacetals on treatment with an excess of the alkylating reagent [<a href="#B28-molecules-29-05529" class="html-bibr">28</a>]. Cyclization of the intermediate (A1) with ethyl chloroacetate afforded <b>3a</b>. The reaction proceeded via nucleophilic addition of the carbanions on CS<sub>2</sub> to form the potassium salt intermediates (A1), followed by in situ cyclization through an SN<sup>2</sup> mechanism to yield the cyclic compound <b>3a</b> (<a href="#molecules-29-05529-sch002" class="html-scheme">Scheme 2</a>). Stirring of <b>1</b> with carbon disulfide in the presence of KOH in DMF followed by the addition in situ of ethyl iodide or methyl iodide or concentrated HCl afforded compounds <b>3b</b>–<b>d</b> via intermediate (A1) (<a href="#molecules-29-05529-sch002" class="html-scheme">Scheme 2</a>). The structures of compounds <b>3a</b>–<b>d</b> were established by means of analytical and spectral data. The IR spectra of compounds <b>3a</b>–<b>d</b> showed bands characteristic for NH, CN, C=O, and C=S groups in the range 3187–3110, 2205–2250, and 1722–1662 cm<sup>−1</sup>, respectively. The <sup>1</sup>H-NMR spectra are in good agreement with the suggested structures. They are devoid of a signal corresponding to CH<sub>2</sub>CN protons. However, they displayed signals related to two CH<sub>3</sub> and two CH<sub>3</sub>S protons for compounds <b>3b</b> and <b>3c</b> at δ 1.36 ppm as triplet signals and 2.68 ppm as singlet signals, respectively. Two SCH<sub>2</sub> and SCH<sub>2</sub>CO protons for compounds <b>3b</b> and <b>3a</b> appeared at δ 2.83 ppm as a quartet signal and δ 4.00 ppm as a singlet signal. The <sup>13</sup>C-NMR spectra of compounds <b>3a</b>–<b>c</b> exhibited signals at δ 34.55, 19.10, 24.35, and 14.44 ppm, respectively, indicating the presence of SCH<sub>2</sub>CO, CH<sub>3</sub>, CH<sub>2</sub>S, and SCH<sub>3</sub>. Further evidence was gained from the mass spectra, as they showed the correct molecular ion peaks for compounds <b>3a</b>–<b>d</b> at <span class='html-italic'>m</span>/<span class='html-italic'>z</span> 538, 554, 526, and 498, respectively.</div><div class='html-p'>Furthermore, the reaction of compound <b>1</b> with phenyl isothiocyanate in the presence of KOH yielded the potassium salt intermediate (A2). Cyclization of (A2) in situ with ethyl chloroacetate furnished compound <b>4a</b>. Also, followed by the addition in situ of ethyl iodide, methyl iodide, or concentrated HCl afforded compounds <b>4b</b>–<b>d</b> via the molecule intermediate (A2) (<a href="#molecules-29-05529-sch001" class="html-scheme">Scheme 1</a>). The structures of compounds <b>4a</b>–<b>d</b> were elucidated on the basis of the elemental analysis and spectral data. The FT-IR spectra of compounds <b>4a</b>–<b>d</b> displayed absorption bands corresponding to NH, CN, C=O, and C=S groups at 3182, 3333, 3211, 2203, 2202, 1673, and 1714 cm<sup>−1</sup>, respectively. Furthermore, the <sup>1</sup>H-NMR spectrum of compound <b>4a</b> showed characteristic signals for four NHs, aromatic protons, and CH<sub>2</sub> protons at 11.65, 11.61, 10.34, 9.61, 7.24–7.79, and 4.00 ppm, respectively. An extended analysis was performed using the mass spectrum, the recorded mass <span class='html-italic'>m</span>/<span class='html-italic'>z</span> at (597 [M]<sup>+</sup>) corresponding to the calculated molecular formula. The spectral data of all newly prepared quinazolin-2,4-dione derivatives are declared in <a href="#app1-molecules-29-05529" class="html-app">Figures S1–S46 (Supplementary File)</a>.</div></section><section id='sec2dot2-molecules-29-05529' type=''><h4 class='html-italic' data-nested='2'> 2.2. Biological Studies</h4><div class='html-p'>In the present study, all the synthesized compounds were screened for their in vitro antibacterial activity using MIC and MBC assays. <a href="#molecules-29-05529-t001" class="html-table">Table 1</a> declares the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) values of compounds tested against two Gram-positive bacterial strains: <span class='html-italic'>Staphylococcus aureus</span> and <span class='html-italic'>Staphylococcus haemolyticus</span>. The MIC values ranged from 10 to 26 (mg/mL), indicating varying levels of antibacterial activity.</div><div class='html-p'>Most of the tested compounds exhibited significant antibacterial properties, with marked differences observed between the MIC and MBC values. The lowest MIC values were recorded for compounds <b>2b</b> and <b>2c</b>, which both exhibited lower MICs, as well as <b>2b</b> with 10 mg/mL against <span class='html-italic'>S. haemolyticus</span>. Additionally, compound <b>2c</b> showed MIC of 11 mg/mL against <span class='html-italic'>S. aureus</span>, followed by <b>3c</b> with 12 mg/mL, and <b>2a</b> with 13 mg/mL against <span class='html-italic'>S. haemolyticus</span>. Thus, both the <b>2b</b> and <b>2c</b> compounds have promising antibacterial activity against the two tested G+ve bacteria. Herein, a structure–activity relationship (SAR) study is reported, which focuses on the presence of –CH<sub>2</sub>CN (cyanomethyl), amide, and/or thia/tri/tetr-azocine moieties, respectively. Gui Z et al. 2013 [<a href="#B29-molecules-29-05529" class="html-bibr">29</a>] reported that the function group of azocine in the antibiotic Azithromycin reduces the production of α-hemolysin and biofilm formation in <span class='html-italic'>S. aureus</span>.</div><div class='html-p'>Regarding bactericidal activity, the lowest MBC value was found for <b>3a</b> at 10 mg/mL against <span class='html-italic'>S. aureus</span>, followed closely by <b>4d</b> with an MBC of 11 mg/mL. Both compounds <b>2b</b> and <b>4c</b> demonstrated MBC values of 13 mg/mL against <span class='html-italic'>S. haemolyticus</span> and <span class='html-italic'>S. aureus</span>, respectively. Conversely, the highest MIC and MBC values were observed for <b>3b</b> against both bacterial strains, indicating reduced efficacy. The main backbone of the tested compounds is a quinazoline-2,4-dione moiety, which was previously described as an inhibitor for enzymes of dihydrofolate reductase and purine synthesis in microorganisms [<a href="#B30-molecules-29-05529" class="html-bibr">30</a>].</div><div class='html-p'>Overall, compounds <b>2b</b> and <b>2c</b> exhibited the highest antibacterial activity (due to the molecular hybridization between quinazolin-2,4-dione scaffold and/or thia/tri/tetr-azocine moieties); all showed the lowest MIC values of 10 mg/mL, making them the most promising antibacterial agents in this study. The analysis of the MBC/MIC ratios is depicted in <a href="#molecules-29-05529-f002" class="html-fig">Figure 2</a>, illustrating that most compounds had ratios ≤2, suggesting a strong bactericidal effect.</div></section><section id='sec2dot3-molecules-29-05529' type=''><h4 class='html-italic' data-nested='2'> 2.3. In Silico Studies and ADMET Analysis</h4><div class='html-p'>In this study, a set of quinazolin-2,4-dione derivatives was screened by CADD to identify compounds showing potent enzyme activity and acceptable pharmacokinetic properties. Dihydrofolate reductase DHFR is considered an essential enzyme for thymidylate and purine synthesis in microorganisms [<a href="#B31-molecules-29-05529" class="html-bibr">31</a>]. In addition, the literature suggested that eukaryotic initiation factor 2 α (eIF2α) signaling may be active during bacterial infections [<a href="#B32-molecules-29-05529" class="html-bibr">32</a>]. Therefore, dihydrofolate reductase and eukaryotic initiation factor 2 α were selected as promising targets for the identification of new antibacterial inhibitors. Herein, in silico molecular docking studies were performed for a set of quinazolin-2,4-diones against the target enzymes of bacterial strains, dihydrofolate reductase (PDB ID: 2W9S), and eukaryotic initiation factor 2 α (eIF2α) (PDB ID: 1Q46) utilizing a PyRx-virtual screening tool [<a href="#B33-molecules-29-05529" class="html-bibr">33</a>]. For the standard drug (Methotrexate) and the reported antibacterial drug, the docking study was also performed in order to map important interactions with the active site of the targets. The results obtained from the docking study are depicted in <a href="#molecules-29-05529-t002" class="html-table">Table 2</a>. <a href="#molecules-29-05529-f003" class="html-fig">Figure 3</a> and <a href="#molecules-29-05529-f004" class="html-fig">Figure 4</a> exhibited 2D and 3D interactions between the best-docked compounds and standard drugs with the target enzymes.</div><div class='html-p'>In the case of dihydrofolate reductase, compound <b>2b</b> (with thia/triazocine moiety) exhibited the best binding affinity, −11.7 kcal/mol, and docked to the target enzyme through one H-bond, two arene-arene, and one arene-sigma interaction with the residues ASN18, PHE92, and LEU20, while compound <b>2c</b> (with tetrazocine moiety) showed binding energy of −11.6 kcal/mol and docked to the target through one H-bond and two arene-arene interactions with the residues ASN18 and PHE9.</div><div class='html-p'>In the case of eukaryotic initiation factor 2 α, compound <b>2b</b> (−9.6 kcal/mol) docked to the target through two H-bonds and aren–cation interactions with the residues TYR171, TYR141, and ARG175. On the other hand, compound <b>2c</b> (−9.5 kcal/mol) docked to the target through one H-bond and two arene–arene interactions with the residues TYR141 and ARG175, respectively.</div><div class='html-p'>For methotrexate (−9.3 kcal/mol), six H-bonds with dihydrofolate reductase through ARG44, LYS45, LEU62, and ASN64. In addition, it docked with eukaryotic initiation factor 2 α (−7.1 kcal/mol) through five H-bonds and one arene–cation interaction.</div><div class='html-p'>For reported antibacterial drug [<a href="#B34-molecules-29-05529" class="html-bibr">34</a>], it docked with dihydrofolate reductase (−9.3 kcal/mol) through one H-bond with PHE92 at 2.5 Å. Additionally, it docked with eukaryotic initiation factor 2 α (−7.0 kcal/mol) through one H-bond with the residue ARG175 at 2.17 Å.</div><div class='html-p'>The 3D interactions of the other docked compounds toward the target enzymes are represented in <a href="#app1-molecules-29-05529" class="html-app">Figures S47 and S48 (Supplementary File)</a>.</div><div class='html-p'>By comparing the experimental antibacterial activity of the compounds reported in this study to their structures, the following structure–activity relationship (SAR) was postulated:</div><div class='html-p'>Compounds <b>2b</b> and <b>2c</b> exhibited the highest antibacterial activity, which may be due to the presence of –CH<sub>2</sub>CN, amide, and/or thia/tri/tetr-azocine moieties, respectively. In addition, it was reported that the -C=N- bond is utilized in the design of antibacterial agents [<a href="#B35-molecules-29-05529" class="html-bibr">35</a>]. Further, the molecular hybridization between the quinazoline-2,4-dione scaffold and/or the thia/tri/tetr-azocine moieties is responsible for good antibacterial activity [<a href="#B26-molecules-29-05529" class="html-bibr">26</a>].</div><div class='html-p'><a href="#molecules-29-05529-t003" class="html-table">Table 3</a> declares the ADMET properties of the best-docked molecules, standard drugs, and reported antibacterial drugs. Their molecular weights are below 500 g/mol, indicating good absorption. Consequently, they have satisfied the Lipinski rule without any violation. They have rotatable bonds within the allowed range (<8 bond) that enhance their flexibility. In addition, they have acceptable HBA and HBD. In conclusion, compounds <b>2b</b> and <b>2c</b> are predicted to have acceptable bioavailability.</div></section></section><section id='sec3-molecules-29-05529' type='methods'><h2 data-nested='1'> 3. Experimental</h2><section id='sec3dot1-molecules-29-05529' type=''><h4 class='html-italic' data-nested='2'> 3.1. Organic Synthesis</h4><div class='html-p'>An electrothermal melting apparatus was used to measure the melting points, which were uncorrected. All chemical reactions were observed on a silica gel GF254 plate with thin-layer chromatography (TLC). FT-IR spectra υ/cm<sup>−1</sup> (KBr) were recorded on a Shimadzu 8101 PC spectrometer from South Valley University. The <sup>1</sup>H- and <sup>13</sup>C-NMR spectra were run on a Varian Mercury spectrophotometer at 400 and 100 MHz, respectively, using tetramethylsilane TMS as an internal standard and DMSO-<span class='html-italic'>d</span><sub>6</sub> as a solvent. Electron impact mass spectra were obtained at 70 eV using a GCMS-QP 1000 EX spectrometer. Elemental analyses were carried out at the microanalytical center at Cairo University.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of <span class='html-italic'>N</span>-[<span class='html-italic'>N</span>′-(2-cyano-acetyl)-hydrazino-carbo-thioyl]-4-(2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl)-benzamide 1</b></div></li></ul><div class='html-p'>The compound was described earlier by our group members [<a href="#B18-molecules-29-05529" class="html-bibr">18</a>].</div><ul class='html-simple'><li><div class='html-p'><b>General procedures for synthesis of oxa/thia/triazocinyl/tetrazocinyl quinazolin-2,4-diones 2a–c</b></div></li></ul><div class='html-p'>To a solution of compound <b>1</b> (0.003 mol, 1.5 g) in DMF (30 mL), <span class='html-italic'>o</span>-aminophenol and/or <span class='html-italic'>o</span>-aminothiophenol and/or <span class='html-italic'>o</span>-phenylene diamine (0.003 mol) was added to the mixture. The reaction mixture was refluxed for 10 h. The separated solid was filtrated off, dried, and recrystallized to afford compounds <b>2a</b>–<b>c</b>, respectively.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of <span class='html-italic'>N</span>-2-(cyanomethyl)-4H-benzo-[g]-[1,3,4,6]-oxatriazocin-5-yl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-benzamide 2a</b></div></li></ul><div class='html-p'>Dark brown crystals. Yield 62%; MP 226–228 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3180 (NH’s), 2265 (CN), 1709, 1660 (C=O’s), 1608 (C=N). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 11.62 (s, 1H, NH), 7.74–8.04 (m, 14H, Ar-H+2NH), 4.02 (s, 2H, CH<sub>2</sub>). <sup>13</sup>C-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 100 MHz): δ (ppm)= 19.13, 114.68, 114.78, 114,79, 114.80, 115.78, 115.89, 116.13, 123.09, 128.07, 128.47, 129.82, 135.80, 140.34, 142.49, 143.51, 150.56, 156.15, 157.56, 159.09, 160.00, 160.49, 161.07, 162.47, 163.18. MS (EI): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 479 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>25</sub>H<sub>17</sub>N<sub>7</sub>O<sub>4</sub> (Mol. Wt.: 479): C, 62.63; H, 3.57; N, 20.45%. Found C, 62.75; H, 3.69; N, 20.33%.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of <span class='html-italic'>N</span>-2-(cyanomethyl)-4H-benzo-[g]-[1,3,4,6]-thiatriazocin-5-yl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-benzamide 2b</b></div></li></ul><div class='html-p'>Dark green crystals. Yield 65%; MP > 300 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3195 (NH’s), 2053 (CN), 1710, 1671 (C=O’s), 1612 (C=N). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 11.61 (s, 1H, NH), 7.14–8.22 (m, 14H, Ar-H+2NH), 4.17 (s, 2H, CH<sub>2</sub>). <sup>13</sup>C-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 100 MHz): δ (ppm) = 20.20, 114.81, 115,26, 115.79, 116.52, 116.92, 122.95, 123.09, 123.51, 126.19, 127.26, 128.09, 128.14, 130.79, 131.61, 133.11, 135.18, 135.81, 135.89, 138.93, 140.34, 150.23, 150.52, 154.09, 162.56, 167.11. MS (EI): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 495 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>25</sub>H<sub>17</sub>N<sub>7</sub>O<sub>3</sub>S (Mol. Wt.: 495): C, 60.60; H, 3.46; N, 19.79; S, 6.47%. Found C, 60.72; H, 3.58; N, 19.68; S, 6.58%.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of <span class='html-italic'>N</span>-5-(cyanomethyl)-3,6-dihydrobenzo[e]-[1,2,4,7]-tetrazocin-2-yl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl) benzamide 2c</b></div></li></ul><div class='html-p'>Pale brown crystals. Yield 70%; MP 280–282 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3190 (NH’s), 2275 (CN), 1723, 1665 (C=O’s), 1610 (C=N). <sup>1</sup>H-NMR (DMSO <span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 11.57 (s, 1H, NH), 7.19–8.23 (m, 14H, Ar-H+2NH), 3.96 (s, 2H, CH<sub>2</sub>). <sup>13</sup>C-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 100 MHz): δ (ppm) = δ 21.51, 114.63, 115,78, 115.79, 122.13, 123.08, 128.02, 128.06, 128.07, 129.33, 129.66, 130.18, 135.78, 135.79, 140.33, 140.34, 150.51, 150.79, 151.51, 162.63, 162.64, 162.66, 172.33, 174.50. MS (EI): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 478 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>25</sub>H<sub>18</sub>N<sub>8</sub>O<sub>3</sub> (Mol. Wt.: 478): C, 62.76; H, 3.79; N, 23.42%. Found C, 62.87; H, 3.91; N, 23.32%.</div><ul class='html-simple'><li><div class='html-p'><b>General procedures for the synthesis of compounds 3a–d</b></div></li></ul><div class='html-p'>To a stirred suspension of finely powdered potassium hydroxide (0.002 mol, 1.12 g) in dry DMF (20 mL), compound 1 (0.002 mol, 1 g) was added. The resulting mixture was cooled at 10 °C in an ice bath, and then carbon disulfide (0.50 mL, 0.002 mol) was added slowly over the course of 10 min. After complete addition, stirring of the reaction mixture was continued for an additional 4 h. Then, ethyl chloroacetate, ethyl iodide, methyl iodide, or concentrated HCl (0.002 mol) was added to the mixture while cooling and stirring for 20 h. The mixture was then poured onto crushed ice; the resulting precipitate was filtrated off, dried, and recrystallized from the proper solvent to give compounds <b>3a</b>–<b>d</b>, respectively.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of <span class='html-italic'>N</span>-(2-(2-cyano-2-(4-oxo-1,3-dithiolan-2-ylidene)acetyl)hydrazine-1-carbono thioyl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)benzamide 3a</b></div></li></ul><div class='html-p'>Orange crystals. Yield: 63%. MP > 300 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3187, 2995 (NH’s), 2205 (CN), 1718, 1662 (C=O’s), 1271 (C=S). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 11.66 (s, 1H, NH), 11.64 (s, 1H, NH), 10.72 (s, 1H, NH), 7.26–8.06 (m, 8H, Ar-H), 4.00 (s, 2H, CH<sub>2</sub>). <sup>13</sup>C-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 34.55, 94.94, 114.74, 115.80, 115.82, 116.17, 123.09, 128.03, 128.55, 129.51, 129.90, 129.95, 130.29, 132.43, 135.80, 139.47, 140.34, 150.43, 150.60, 162.33, 162.60, 165.51. MS (El): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 538 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>22</sub>H<sub>14</sub>N<sub>6</sub>O<sub>5</sub>S<sub>3</sub> (Mol. Wt.: 538): C, 49.06; H, 2.62; N, 15.60; S, 17.86%, found: C, 49.21; H, 2.75; N, 15.49; S, 17.98%. </div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of <span class='html-italic'>N</span>-(2-(2-cyano-3,3-bis-(ethylthio)-acryloyl)-hydrazine-1-carbonothioyl)-4-(2,4-dioxo-1,4-dihydroquinazol-in-3-(2H)-yl)benzamide </b><b>3</b><b>b</b></div></li></ul><div class='html-p'>Yellowish brown crystals. Yield: 65%. MP 140–142 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3135 (NH), 2235 (CN), 1722, 1671 (C=O’s), 1348 (C=S). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 11.69 (s, 1H, NH), 10.69 (s, 1H, NH), 10.55 (s, 1H, NH), 8.87 (s, 1H, NH), 7.23–8.10 (m, 8H, Ar-H), 2.81–2.85 (q, 4H, 2CH<sub>2</sub>), 1.34–1.38 (t, 6H, 2CH<sub>3</sub>). <sup>13</sup>C-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 100 MHz): δ (ppm) = 19.10, 24.35, 102.01, 114.76, 115,79, 116.13, 123.10, 128.06, 128.54, 129.91, 132.42, 135.81, 139.46, 140.32, 150.46, 161.03, 162.33, 162.59, 165.36, 165.58, 171.88, 184.20. MS (El): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 554 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>24</sub>H<sub>22</sub>N<sub>6</sub>O<sub>4</sub>S<sub>3</sub> (Mol. Wt.: 554): C, 51.97; H, 4.00; N, 15.15; S, 17.34%, found: C, 52.05; H, 4.13; N, 15.02; S, 17.43%.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of <span class='html-italic'>N</span>-(2-(2-cyano-3,3-bis(methylthio)-acryloyl)-hydrazine-1-carbonothioyl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)benzamide 3</b><b>c</b></div></li></ul><div class='html-p'>Pale yellow powder. Yield: 60%. MP 120–122 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3110, 2925 (NH’s), 2250 (CN), 1719, 1670 (C=O’s), 1271 (C=S). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 11.64 (s, 1H, NH), 10.67 (s, 1H, NH), 10.60 (s, 1H, NH), 10.45 (s, 1H, NH), 7.24–7.99 (m, 8H, Ar-H), 2.68 (s, 6H, 2CH<sub>3</sub>). <sup>13</sup>C-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 100 MHz): δ (ppm) = 14.44, 114.76, 115,80, 123.09, 128.05, 128.33, 128.48, 129.52, 129.77, 129.93, 135.80, 138.55, 139.41, 140.34, 150.49, 162.60, 162.59, 165.67, 165.76, 168.80, 182.49. MS (El): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 526 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>24</sub>H<sub>18</sub>N<sub>6</sub>O<sub>4</sub>S<sub>3</sub> (Mol. Wt.: 526): C, 50.18; H, 3.45; N, 15.96; S, 18.26%, found: C, 50.30; H, 3.59; N, 15.84; S, 18.39%.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of N-(2-(2-cyano-3,3-dimercaptoacryloyl)-hydrazine-1-carbono-thioyl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)benzamide 3d</b></div></li></ul><div class='html-p'>Yellow crystals. Yield: 70%. MP 208–210 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3489 (SH), 3200, 3135 (NH’s), 2230 (CN), 1718, 1668 (C=O’s), 1272 (C=S). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 11.68 (s, 1H, NH), 10.69 (s, 1H, NH), 10.53 (s, 1H, NH), 8.81 (s, 1H, NH), 7.23–7.98 (m, 8H, Ar-H), 1.24 (s, 2H, SH). <sup>13</sup>C-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 100 MHz): δ (ppm) = 101.04, 114.73, 114.74, 115.82, 115.83, 123.09, 128.04, 128.55, 129.90, 129.91, 132.56, 135.81, 140.34, 150.43, 150.44, 162.60, 162.74, 162.75, 165.75, 181.04. MS (El): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 498 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>20</sub>H<sub>14</sub>N<sub>6</sub>O<sub>4</sub>S<sub>3</sub> (Mol. Wt.: 498): C, 48.18; H, 2.83; N, 16.86; S, 19.29%, found: C, 48.30; H, 2.95; N, 16.74; S, 19.32%.</div><ul class='html-simple'><li><div class='html-p'><b>General procedures for the synthesis of compounds 4a–d</b></div></li></ul><div class='html-p'>To a dissolved compound <b>1</b> (0.003 mol, 1.5 g) in (DMF) (20 mL), potassium hydroxide (0.003 mol, 0.2 g) was added. The mixture was stirred at RT until the complete dissolution of potassium hydroxide, and then phenyl isothiocyanate (0.003 mol, 0.47 g) was added after completing the stirring for 5 h. After that, ethyl chloroacetate, ethyl iodide, methyl iodide, or concentrated HCl (0.003 mol) were added with stirring overnight. Then, it was quenched into water and acidified with 10% hydrochloric acid, and the obtained products <b>4a</b>–<b>d</b> were collected by filtration and recrystallized, respectively.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of <span class='html-italic'>N</span>-(2-(2-cyano-2-(4-oxo-3-phenylthiazolidin-2-ylidene)-acetyl)hydrazine-1-carbonothioyl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)benzamide 4a</b></div></li></ul><div class='html-p'>Yellow crystals. Yield: 57%. MP 90–92 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3205, 3058 (NH’s), 2088 (CN), 1719, 1667 (C=O’s), 1269 (C=S). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 11.65 (s, 1H, NH), 11.61 (s, 1H, NH), 10.34 (s, 1H, NH), 9.61 (s, 1H, NH), 7.24–7.79 (m, 13H, Ar-H), 4.00 (s, 2H, CH<sub>2</sub>). <sup>13</sup>C-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 100 MHz): δ (ppm) = 32.99, 68.59, 114.57, 114.77, 115.79, 115.80, 123.09, 126.50, 128.06, 128.21, 128.76, 128.90, 129.26, 129.86, 129.96, 135.81, 135.82, 140.33, 142.99, 147.80, 150.43, 150.46, 158.79, 162.59, 165.26, 175.57, 184.20. MS (El): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 597 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>28</sub>H<sub>19</sub>N<sub>7</sub>O<sub>5</sub>S<sub>2</sub> (Mol. Wt.: 597): C, 56.27; H, 3.20; N, 16.41; S, 10.73%, found: C, 56.40; H, 3.33; N, 16.38; S, 10.85%.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of N-(2-(2-cyano-3-(ethylthio)-3-(phenylamino)-acryloyl)hydrazine-1-carbono thioyl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)benzamide 4b</b></div></li></ul><div class='html-p'>Yellow crystals. Yield: 55%. MP 158–160 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3262, 3070 (NH’s), 2213 (CN), 1717, 1693 (C=O’s), 1258 (C=S). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 12.17 (s, 1H, NH),11.64 (s, 1H, NH), 11.60 (s, 1H, NH), 10.63 (s, 1H, NH), 9.81 (s, 1H, NH), 7.22–7.98 (m, 13H, Ar-H), 3.15–3.21 (q, 2H, CH<sub>2</sub>), 1.34–1.38 (t, 3H, CH<sub>3</sub>). <sup>13</sup>C-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 100 MHz): δ (ppm) = 14.74, 26.97, 115,78, 123.06, 124.12, 124.89, 126.44, 127.00 128.36, 128.49, 128.74, 128.81, 128.92, 129.10, 129.62, 129.80, 129.92, 130.40, 134.42, 135.78, 137.39, 140.26, 140.32, 150.43, 150.46, 152.64, 154.33, 162.55, 180.08. MS (El): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 585 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>28</sub>H<sub>23</sub>N<sub>7</sub>O<sub>4</sub>S<sub>2</sub> (Mol. Wt.: 585): C, 57.42; H, 3.96; N, 16.74; S, 10.95%, found: C, 57.55; H, 4.06; N, 16.64; S, 11.05%.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of <span class='html-italic'>N</span>-(2-(2-cyano-3-(methylthio)-3-(phenylamino)-acryloyl)hydrazine-1-carbono thioyl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)benzamide 4c</b></div></li></ul><div class='html-p'>Orange crystals. Yield: 65%. MP > 300 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3205, 3008 (NH’s), 2260 (CN), 1714, 1666 (C=O’s), 1269 (C=S). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 11.66 (s, 1H, NH), 11.64 (s, 1H, NH), 9.60 (s, 1H, NH), 9.59 (s, 1H, NH), 7.28–7.71 (m, 13H, Ar-H), 1.21 (s, 3H, CH<sub>3</sub>). MS (El): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 571 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>27</sub>H<sub>21</sub>N<sub>7</sub>O<sub>4</sub>S<sub>2</sub> (Mol. Wt.: 571): C, 56.73; H, 3.70; N, 17.15; S, 11.22%, found: C, 56.85; H, 3.82; N, 17.02; S, 11.34%.</div><ul class='html-simple'><li><div class='html-p'><b>Synthesis of N-(2-(2-cyano-3-(phenylamino)-3-thioxopropanoyl)hydrazine-1-carbono thioyl)-4-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)benzamide 4d</b></div></li></ul><div class='html-p'>Pale yellow crystals. Yield: 58%. MP > 300 °C. FT-IR (KBr, υ, cm<sup>−1</sup>) = 3262, 3069, 3006 (NH’s), 2213 (CN), 1718, 1664 (C=O’s), 1258 (C=S). <sup>1</sup>H-NMR (DMSO-<span class='html-italic'>d</span><sub>6</sub>, 400 MHz): δ (ppm) = 9.02 (s, 1H, NH), 7.10–7.31 (m, 14H, Ar-H+CH). MS (El): <span class='html-italic'>m</span>/<span class='html-italic'>z</span> (%) = 557 [M]<sup>+</sup>. <span class='html-italic'>Anal. Calcd</span> for C<sub>26</sub>H<sub>19</sub>N<sub>7</sub>O<sub>4</sub>S<sub>2</sub> (Mol. Wt.: 557): C, 56.01; H, 3.43; N, 17.58; S, 11.50%, found: C, 56.23; H, 3.55; N, 17.46; S, 11.62%.</div></section><section id='sec3dot2-molecules-29-05529' type=''><h4 class='html-italic' data-nested='2'> 3.2. Antibacterial Susceptibility Testing</h4><section id='sec3dot2dot1-molecules-29-05529' type=''><h4 class='' data-nested='3'> 3.2.1. Bacterial Strains and Culture Conditions</h4><div class='html-p'>The human pathogenic Gram-positive bacteria <span class='html-italic'>Staphylococcus aureus</span> and <span class='html-italic'>Staphylococcus haemolyticus</span> were used in this study. Bacterial strains were kindly obtained from the Faculty of Science—Botany and Microbiology Department—Bacteriology Laboratory. Bacterial strains were maintained on Tryptic Soy Agar (TSA) slants and incubated at 37 °C for 24–48 h. The inocula were spread over (TSA) plates prior to the antimicrobial activity tests.</div></section><section id='sec3dot2dot2-molecules-29-05529' type=''><h4 class='' data-nested='3'> 3.2.2. Determination of Minimum Inhibitory Concentration (MIC) by INT Assay</h4><div class='html-p'>The antibacterial activities of the compounds were assessed using MIC and MBC assays. The MIC, defined as the lowest concentration that inhibits visible bacterial growth after overnight incubation, was determined using the INT assay. Sterile 96-well microtiter plates were employed, with each well containing a 100 µL bacterial suspension adjusted to a 0.001 = OD<sub>595</sub> [<a href="#B36-molecules-29-05529" class="html-bibr">36</a>] and 10 µL serial dilutions of the chemical compounds.</div><div class='html-p'>The plates were incubated at 37 °C for 24 h, followed by the addition of INT (p-iodonitrotetrazolium violet) to assess bacterial growth. A total of 60 µL of INT (p-iodonitrotetrazolium violet, 0.2 mg mL<sup>−1</sup>) was added to microplate wells and re-incubated at 37 °C for 2 h [<a href="#B37-molecules-29-05529" class="html-bibr">37</a>]. The MIC in the INT assay was defined as the lowest concentration of chemical substances that prevented color change, indicating bacterial growth inhibition, as described earlier [<a href="#B36-molecules-29-05529" class="html-bibr">36</a>]. All the experiments were performed in eight replicates represented by one column in the 96-well plates.</div></section><section id='sec3dot2dot3-molecules-29-05529' type=''><h4 class='' data-nested='3'> 3.2.3. Determination of Minimum Bactericidal Concentration (MBC)</h4><div class='html-p'>The MBC, which represents the lowest concentration that completely eliminates the bacteria, was determined by sub-culturing 20 µL of the suspension from MIC wells onto sterile tryptic soya agar plates [<a href="#B38-molecules-29-05529" class="html-bibr">38</a>]. The MBC was determined by transferring 20 microliters of suspension from each well of overnight incubated MIC plates and inoculated on sterile tryptic soya agar in fresh plates with continuous shaking with sterilized glass beads (0.4 mm) and incubated at 37 °C for 24 h. The MBC-causing bactericidal effect was identified on the basis of colony absence on the agar plates [<a href="#B39-molecules-29-05529" class="html-bibr">39</a>].</div></section></section><section id='sec3dot3-molecules-29-05529' type=''><h4 class='html-italic' data-nested='2'> 3.3. In Silico Studies</h4><div class='html-p'>The molecular docking studies were performed for a set of quinazolin-2,4-diones and a standard drug and reported antibacterial drug against the targets dihydrofolate reductase (PDB ID: 2W9S) and eukaryotic initiation factor 2 α (eIF2α) (PDB ID: 1Q46) utilizing the PyRx-virtual screening tool [<a href="#B33-molecules-29-05529" class="html-bibr">33</a>]. The crystal structures of the target enzymes were obtained from the RCSB Protein Data Bank web server. Subsequently, the target files were optimized by removing the ligands and water molecules. Their energies were minimized using CHARMm Force Field [<a href="#B40-molecules-29-05529" class="html-bibr">40</a>] in Discovery Studio 3.5 Visualizer. In addition, the prepared molecules, methotrexate, and the reported antibacterial drug were sketched in cdx format (2D structures) using ChemDraw Ultra 8.0 and then were converted to sdf files (3D structures) by using Open Babel GUI 2.4.1 tool [<a href="#B41-molecules-29-05529" class="html-bibr">41</a>]. The energy of the synthesized molecules was minimized in the PyRx tool with default parameters (UFF force field) [<a href="#B42-molecules-29-05529" class="html-bibr">42</a>] and then docked flexibly to the targets. The visualizations of docking results were performed using Discovery Studio 3.5. Finally, the ADMET properties of the best-docked molecules and standard drugs were investigated using the AdmetSAR and SwissADME web servers.</div></section></section><section id='sec4-molecules-29-05529' type='conclusions'><h2 data-nested='1'> 4. Conclusions</h2><div class='html-p'>A series of new quinazolin-2,4-dione derivatives were prepared with from good to excellent yields. Chemical structures and purity were proven from spectral data and elemental analysis. Antibacterial efficacies for new derivatives were assessed in vitro against two Gram-positive bacterial strains (<span class='html-italic'>S. aureus</span> and <span class='html-italic'>S. haemolyticus</span>). The molecules <b>2b</b> and <b>2c</b> exhibited good antibacterial activity, which may be due to the presence of quinazolin-2,4-dione, –CH<sub>2</sub>CN, amide, and/or thia/tri/tetr-azocine moieties, respectively.</div><div class='html-p'>Additionally, computer-aided drug design (CADD) was carried out to screen the new quinazolin-2,4-dione derivatives, standard drug, and reported antibacterial drug against the target enzymes to establish the mechanism by which the molecules inhibit the growth of <span class='html-italic'>S. aureus</span> and <span class='html-italic'>S. haemolyticus</span>. It is noteworthy that the data obtained from the in silico docking study were in excellent agreement with the in vitro antibacterial results.</div></section> </div> <div class="html-back"> <section><section id='app1-molecules-29-05529' type=''><h2 data-nested='1'> Supplementary Materials</h2><div class='html-p'>The following supporting information can be downloaded at: <a href='https://www.mdpi.com/article/10.3390/molecules29235529/s1' target='_blank' rel="noopener noreferrer">https://www.mdpi.com/article/10.3390/molecules29235529/s1</a>. Figure S1: IR spectrum of compound <b>1</b>; Figure S2: <sup>1</sup>H-NMR spectrum of compound <b>1</b>; Figure S3: <sup>13</sup>C-NMR spectrum of compound <b>1</b>; Figure S4: Mass spectrum of compound <b>1</b>; Figure S5: IR spectrum of compound <b>2a</b>; Figure S6: <sup>1</sup>H-NMR spectrum of compound <b>2a</b>; Figure S7: <sup>13</sup>C-NMR spectrum of compound <b>2a</b>; Figure S8: Mass spectrum of compound <b>2a</b>; Figure S9: IR spectrum of compound <b>2b</b>; Figure S10: <sup>1</sup>H-NMR spectrum of compound <b>2b</b>; Figure S11: <sup>13</sup>C-NMR spectrum of compound <b>2b</b>; Figure S12: Mass spectrum of compound <b>2b</b>; Figure S13: IR spectrum of compound <b>2c</b>; Figure S14: <sup>1</sup>H-NMR spectrum of compound <b>2c</b>; Figure S15: <sup>13</sup>C-NMR spectrum of compound <b>2c</b>; Figure S16: Mass spectrum of compound <b>2c</b>; Figure S17: IR spectrum of compound <b>3a</b>; Figure S18: <sup>1</sup>H-NMR spectrum of compound <b>3a</b>; Figure S19: <sup>13</sup>C-NMR spectrum of compound <b>3a</b>; Figure S20: Mass spectrum of compound <b>3a</b>; Figure S21: IR spectrum of compound 3b; Figure S22: <sup>1</sup>H-NMR spectrum of compound <b>3b</b>; Figure S23: <sup>13</sup>C-NMR spectrum of compound 3b; Figure S24: Mass spectrum of compound <b>3b</b>; Figure S25: IR spectrum of compound <b>3c</b>; Figure S26: <sup>1</sup>H-NMR spectrum of compound <b>3c</b>; Figure S27: <sup>13</sup>C-NMR spectrum of compound <b>3c</b>; Figure S28: Mass spectrum of compound <b>3c</b>; Figure S29: IR spectrum of compound <b>3d</b>; Figure S30: <sup>1</sup>H-NMR spectrum of compound <b>3d</b>; Figure S31: <sup>13</sup>C-NMR spectrum of compound <b>3d</b>; Figure S32: Mass spectrum of compound <b>3d</b>; Figure S33: IR spectrum of compound <b>4a</b>; Figure S34: <sup>1</sup>H-NMR spectrum of compound <b>4a</b>; Figure S35: <sup>13</sup>C-NMR spectrum of compound <b>4a</b>; Figure S36: Mass spectrum of compound <b>4a</b>; Figure S37: IR spectrum of compound <b>4b</b>; Figure S38: <sup>1</sup>H-NMR spectrum of compound <b>4b</b>; Figure S39: <sup>13</sup>C-NMR spectrum of compound <b>4b</b>; Figure S40: Mass spectrum of compound <b>4b</b>; Figure S41: IR spectrum of compound <b>4c</b>; Figure S42: <sup>1</sup>H-NMR spectrum of compound <b>4c</b>; Figure S43: Mass spectrum of compound <b>4c</b>; Figure S44: IR spectrum of compound <b>4d</b>; Figure S45: <sup>1</sup>H-NMR spectrum of compound <b>4d</b>; Figure S46: Mass spectrum of compound <b>4d</b>; Figure S47: 3D interactions of the other docked compounds against 2W9S; Figure S48: 3D interactions of the other docked compounds against 1Q46.</div></section></section><section class='html-notes'><h2 >Author Contributions</h2><div class='html-p'>Methodology, M.E.-N., A.O.A.I., A.S.A. and I.A.S.; Formal analysis, A.H.A., M.E.-N. and I.A.S.; Writing—original draft, A.H.A., A.O.A.I., A.S.A., A.M.M. and A.K.; Writing—review & editing, A.H.A.; Supervision, A.H.A., A.M.M. and A.K. All authors have read and agreed to the published version of the manuscript.</div></section><section class='html-notes'><h2>Funding</h2><div class='html-p'>This research received no external funding.</div></section><section class='html-notes'><h2 >Institutional Review Board Statement</h2><div class='html-p'>Not applicable.</div></section><section class='html-notes'><h2 >Informed Consent Statement</h2><div class='html-p'>Not applicable.</div></section><section class='html-notes'><h2 >Data Availability Statement</h2><div class='html-p'>All data generated or analyzed during this study are included in the <a href="#app1-molecules-29-05529" class="html-app">Supplementary Information File</a>.</div></section><section class='html-notes'><h2 >Conflicts of Interest</h2><div class='html-p'>The authors declare that there are no conflicts of interest.</div></section><section id='html-references_list'><h2>References</h2><ol class='html-xx'><li id='B1-molecules-29-05529' class='html-x' data-content='1.'>Benabila, N.; Merouani, H.; Latelli, N.; May, A.A.; Morell, C.; Merzoud, L.; Chermette, H. 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[<a href="https://scholar.google.com/scholar_lookup?title=UFF,+a+Full+Periodic+Table+Force+Field+for+Molecular+Mechanics+and+Molecular+Dynamics+Simulations&author=Rapp%C3%A9,+A.K.&author=Casewit,+C.J.&author=Colwell,+K.S.&author=Goddard,+W.A.&author=Skiff,+W.M.&publication_year=1992&journal=J.+Am.+Chem.+Soc.&volume=114&pages=10024%E2%80%9310035&doi=10.1021/ja00051a040" class='google-scholar' target='_blank' rel='noopener noreferrer'>Google Scholar</a>] [<a href="https://doi.org/10.1021/ja00051a040" class='cross-ref' target='_blank' rel='noopener noreferrer'>CrossRef</a>]</li></ol></section><section id='FiguresSchemesandTables' type='display-objects'><div class="html-fig-wrap" id="molecules-29-05529-f001"> <div class='html-fig_img'> <div class="html-figpopup html-figpopup-link" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-f001"> <img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g001.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g001.png" alt="Molecules 29 05529 g001" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g001-550.jpg" /> <a class="html-expand html-figpopup" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-f001"></a> </div> </div> <div class="html-fig_description"> <b>Figure 1.</b> Reported antibacterial agents incorporating (<b>A</b>) quinazoline, (<b>B</b>) azocine, and (<b>C</b>) dithiolan-4-one and/or phenyl-thiazolidin-4-one moieties.  </div> </div> <div class="html-fig_show mfp-hide" id="fig_body_display_molecules-29-05529-f001"> <div class="html-caption"> <b>Figure 1.</b> Reported antibacterial agents incorporating (<b>A</b>) quinazoline, (<b>B</b>) azocine, and (<b>C</b>) dithiolan-4-one and/or phenyl-thiazolidin-4-one moieties.</div> <div class="html-img"><img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g001.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g001.png" alt="Molecules 29 05529 g001" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g001.png" /></div> </div> <div class="html-fig-wrap" id="molecules-29-05529-sch001"> <div class='html-fig_img'> <div class="html-figpopup html-figpopup-link" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-sch001"> <img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch001.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch001.png" alt="Molecules 29 05529 sch001" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch001-550.jpg" /> <a class="html-expand html-figpopup" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-sch001"></a> </div> </div> <div class="html-fig_description"> <b>Scheme 1.</b> Synthetic routes of compounds <b>2a</b>–<b>c</b>, <b>3a</b>–<b>d</b> and <b>4a</b>–<b>d</b>.  </div> </div> <div class="html-fig_show mfp-hide" id="fig_body_display_molecules-29-05529-sch001"> <div class="html-caption"> <b>Scheme 1.</b> Synthetic routes of compounds <b>2a</b>–<b>c</b>, <b>3a</b>–<b>d</b> and <b>4a</b>–<b>d</b>.</div> <div class="html-img"><img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch001.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch001.png" alt="Molecules 29 05529 sch001" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch001.png" /></div> </div> <div class="html-fig-wrap" id="molecules-29-05529-sch002"> <div class='html-fig_img'> <div class="html-figpopup html-figpopup-link" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-sch002"> <img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch002.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch002.png" alt="Molecules 29 05529 sch002" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch002-550.jpg" /> <a class="html-expand html-figpopup" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-sch002"></a> </div> </div> <div class="html-fig_description"> <b>Scheme 2.</b> Synthetic pathway of compound <b>3a</b>.  </div> </div> <div class="html-fig_show mfp-hide" id="fig_body_display_molecules-29-05529-sch002"> <div class="html-caption"> <b>Scheme 2.</b> Synthetic pathway of compound <b>3a</b>.</div> <div class="html-img"><img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch002.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch002.png" alt="Molecules 29 05529 sch002" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-sch002.png" /></div> </div> <div class="html-fig-wrap" id="molecules-29-05529-f002"> <div class='html-fig_img'> <div class="html-figpopup html-figpopup-link" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-f002"> <img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g002.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g002.png" alt="Molecules 29 05529 g002" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g002-550.jpg" /> <a class="html-expand html-figpopup" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-f002"></a> </div> </div> <div class="html-fig_description"> <b>Figure 2.</b> Comparison of the MBC/MIC ratios of each compound tested against both bacterial strains. A ratio of ≤2 was considered indicative of strong bactericidal activity, and the majority of the compounds tested exhibited such effectiveness.  </div> </div> <div class="html-fig_show mfp-hide" id="fig_body_display_molecules-29-05529-f002"> <div class="html-caption"> <b>Figure 2.</b> Comparison of the MBC/MIC ratios of each compound tested against both bacterial strains. A ratio of ≤2 was considered indicative of strong bactericidal activity, and the majority of the compounds tested exhibited such effectiveness.</div> <div class="html-img"><img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g002.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g002.png" alt="Molecules 29 05529 g002" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g002.png" /></div> </div> <div class="html-fig-wrap" id="molecules-29-05529-f003"> <div class='html-fig_img'> <div class="html-figpopup html-figpopup-link" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-f003"> <img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g003.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g003.png" alt="Molecules 29 05529 g003" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g003-550.jpg" /> <a class="html-expand html-figpopup" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-f003"></a> </div> </div> <div class="html-fig_description"> <b>Figure 3.</b> 2D (<b>left side</b>) and 3D (<b>right side</b>) interactions of best-docked compounds, standard drug, and reported antibacterial drug against 2W9S enzyme.  </div> </div> <div class="html-fig_show mfp-hide" id="fig_body_display_molecules-29-05529-f003"> <div class="html-caption"> <b>Figure 3.</b> 2D (<b>left side</b>) and 3D (<b>right side</b>) interactions of best-docked compounds, standard drug, and reported antibacterial drug against 2W9S enzyme.</div> <div class="html-img"><img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g003.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g003.png" alt="Molecules 29 05529 g003" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g003.png" /></div> </div> <div class="html-fig-wrap" id="molecules-29-05529-f004"> <div class='html-fig_img'> <div class="html-figpopup html-figpopup-link" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-f004"> <img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g004.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g004.png" alt="Molecules 29 05529 g004" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g004-550.jpg" /> <a class="html-expand html-figpopup" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#fig_body_display_molecules-29-05529-f004"></a> </div> </div> <div class="html-fig_description"> <b>Figure 4.</b> 2D (<b>left side</b>) and 3D (<b>right side</b>) interactions of best-docked compounds, standard drug, and reported antibacterial drug against 1Q46 enzyme.  </div> </div> <div class="html-fig_show mfp-hide" id="fig_body_display_molecules-29-05529-f004"> <div class="html-caption"> <b>Figure 4.</b> 2D (<b>left side</b>) and 3D (<b>right side</b>) interactions of best-docked compounds, standard drug, and reported antibacterial drug against 1Q46 enzyme.</div> <div class="html-img"><img data-large="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g004.png" data-original="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g004.png" alt="Molecules 29 05529 g004" data-lsrc="/molecules/molecules-29-05529/article_deploy/html/images/molecules-29-05529-g004.png" /></div> </div> <div class="html-table-wrap" id="molecules-29-05529-t001"> <div class="html-table_wrap_td"> <div class="html-tablepopup html-tablepopup-link" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href='#table_body_display_molecules-29-05529-t001'> <img data-lsrc="https://pub.mdpi-res.com/img/table.png" /> <a class="html-expand html-tablepopup" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#table_body_display_molecules-29-05529-t001"></a> </div> </div> <div class="html-table_wrap_discription"> <b>Table 1.</b> Antibacterial activity of compounds against <span class='html-italic'>S. aureus</span> and <span class='html-italic'>S. haemolyticus</span>. </div> </div> <div class="html-table_show mfp-hide " id="table_body_display_molecules-29-05529-t001"> <div class="html-caption"><b>Table 1.</b> Antibacterial activity of compounds against <span class='html-italic'>S. aureus</span> and <span class='html-italic'>S. haemolyticus</span>.</div> <table > <thead ><tr ><th align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' >No.</th><th align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' >Compound</th><th align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' ><span class='html-italic'>S. aureus</span> (MIC/MBC)</th><th align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' ><span class='html-italic'>S. haemolyticus</span> (MIC/MBC)</th></tr></thead><tbody ><tr ><td align='center' valign='middle' class='html-align-center' >1</td><td align='center' valign='middle' class='html-align-center' ><b>2a</b></td><td align='center' valign='middle' class='html-align-center' >16 ± 2/18 ± 4.5</td><td align='center' valign='middle' class='html-align-center' >13 ± 1/18 ± 1.7</td></tr><tr ><td align='center' valign='middle' class='html-align-center' >2</td><td align='center' valign='middle' class='html-align-center' ><b>2b</b></td><td align='center' valign='middle' class='html-align-center' >13 ± 1/18 ± 1.7</td><td align='center' valign='middle' class='html-align-center' >10 ± 1/13 ± 2.6</td></tr><tr ><td align='center' valign='middle' class='html-align-center' >3</td><td align='center' valign='middle' class='html-align-center' ><b>2c</b></td><td align='center' valign='middle' class='html-align-center' >11 ± 1/20 ± 2.6</td><td align='center' valign='middle' class='html-align-center' >17 ± 1/22 ± 2.6</td></tr><tr ><td align='center' valign='middle' class='html-align-center' >4</td><td align='center' valign='middle' class='html-align-center' ><b>3a</b></td><td align='center' valign='middle' class='html-align-center' >10 ± 1/10 ± 1</td><td align='center' valign='middle' class='html-align-center' >20 ± 2/22 ± 2</td></tr><tr ><td align='center' valign='middle' class='html-align-center' >5</td><td align='center' valign='middle' class='html-align-center' ><b>3b</b></td><td align='center' valign='middle' class='html-align-center' >25.6 ± 1.6/27 ± 1.7</td><td align='center' valign='middle' class='html-align-center' >N.A/N.A</td></tr><tr ><td align='center' valign='middle' class='html-align-center' >6</td><td align='center' valign='middle' class='html-align-center' ><b>3c</b></td><td align='center' valign='middle' class='html-align-center' >12 ± 1.7/15 ± 1.7</td><td align='center' valign='middle' class='html-align-center' >N.A/N.A</td></tr><tr ><td align='center' valign='middle' class='html-align-center' >7</td><td align='center' valign='middle' class='html-align-center' ><b>4a</b></td><td align='center' valign='middle' class='html-align-center' >16 ± 1/18 ± 1.7</td><td align='center' valign='middle' class='html-align-center' >18 ± 1.7/22 ± 2</td></tr><tr ><td align='center' valign='middle' class='html-align-center' >8</td><td align='center' valign='middle' class='html-align-center' ><b>4b</b></td><td align='center' valign='middle' class='html-align-center' >21 ± 1.7/23 ± 1</td><td align='center' valign='middle' class='html-align-center' >18 ± 1.7/21 ± 3</td></tr><tr ><td align='center' valign='middle' class='html-align-center' >9</td><td align='center' valign='middle' class='html-align-center' ><b>4c</b></td><td align='center' valign='middle' class='html-align-center' >10 ± 1/13 ± 2.6</td><td align='center' valign='middle' class='html-align-center' >21 ± 1.7/22 ± 2.6</td></tr><tr ><td align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >10</td><td align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' ><b>4d</b></td><td align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >19 ± 1/11 ± 1</td><td align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >22 ± 2/22 ± 2</td></tr></tbody> </table> <div class='html-table_foot html-p'><div class='html-p' style='text-indent:0em;'><span class='html-fn-content'>MIC: Minimum Inhibitory Concentration (mg/mL); MBC: Minimum Bactericidal Concentration (mg/mL); N.A: Not Applicable.</span></div><div style='clear:both;'></div></div> </div> <div class="html-table-wrap" id="molecules-29-05529-t002"> <div class="html-table_wrap_td"> <div class="html-tablepopup html-tablepopup-link" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href='#table_body_display_molecules-29-05529-t002'> <img data-lsrc="https://pub.mdpi-res.com/img/table.png" /> <a class="html-expand html-tablepopup" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#table_body_display_molecules-29-05529-t002"></a> </div> </div> <div class="html-table_wrap_discription"> <b>Table 2.</b> The binding energy of the docked molecules, standard drug, and reported antibacterial drug against the target enzymes. </div> </div> <div class="html-table_show mfp-hide " id="table_body_display_molecules-29-05529-t002"> <div class="html-caption"><b>Table 2.</b> The binding energy of the docked molecules, standard drug, and reported antibacterial drug against the target enzymes.</div> <table > <thead ><tr ><th align='center' valign='middle' style='border-top:solid thin' class='html-align-center' > </th><th align='right' valign='middle' style='border-top:solid thin' class='html-align-right' >Enzyme</th><th colspan='3' align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' >Dihydrofolate Reductase Enzyme</th><th colspan='3' align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' >Eukaryotic Initiation Factor 2 α Enzyme</th></tr><tr ><th align='left' valign='middle' style='border-bottom:solid thin' class='html-align-left' >No.</th><th align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' > </th><th align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >Binding Energy<br>kcal/mol</th><th align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >Docked Complex<br>(Amino Acid–Ligand) Interactions</th><th align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >Distance<br>(Å)</th><th align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >Binding Energy<br>kcal/mol</th><th align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >Docked Complex<br>(Amino Acid–Ligand) Interactions</th><th align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >Distance<br>(Å)</th></tr></thead><tbody ><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>2a</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−11.4</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>ASN18:N—compound <b>2a</b><br><b>arene-arene interactions</b><br>PHE92—compound <b>2a</b><br>PHE92—compound <b>2a</b><br><b>arene-sigma interactions</b><br>LEU20:CD1—compound <b>2a</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.95<br><br>4.92<br>5.61<br><br>3.99</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−7.3</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>LYS100:NZ—compound <b>2a</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.95</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>2b</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−11.7</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>ASN18:N—compound <b>2b</b><br><b>arene–arene interactions</b><br>PHE92—compound <b>2b</b><br>PHE92—compound <b>2b</b><br><b>arene–sigma interactions</b><br>LEU20:CD1—compound <b>2b</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.91<br>5.01<br>5.92<br>3.82</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−9.6</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>TYR171:OH—compound <b>2b</b><br>TYR141:OH—compound <b>2b</b><br><b>arene–cation interactions</b><br>ARG175:NH1--compound <b>2b</b><br>ARG175:NH1--compound <b>2b</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.91<br>2.21<br><br>4.75<br>5.12</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>2c</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−11.6</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>ASN18:N—compound <b>2c</b><br><b>arene–arene interactions</b><br>PHE92—compound <b>2c</b><br>PHE92—compound <b>2c</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.86<br><br>4.93<br>5.39</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−9.5</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>TYR141:OH—compound <b>2c</b><br><b>arene–cation interactions</b><br>ARG175:NH1—compound <b>2c</b><br>ARG175:NH1—compound <b>2c</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.20<br><br>4.76<br>5.69</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>3a</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−11.0</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>ASN18:N—compound <b>3a</b><br>THR46:OG1—compound <b>3a</b><br>ILE14:O—compound <b>3a</b><br><b>arene–cation interactions</b><br>ARG57:NH1—compound <b>3a</b><br>ARG57:NH1—compound <b>3a</b> ARG57:NH2—compound <b>3a</b> ARG57:NH2—compound <b>3a</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.99<br>2.95<br>2.38<br><br>5.26<br>5.06<br>5.50<br>5.64</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−8.1</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>LYS11:N—compound <b>3a</b><br>ARG135:NH1—compound <b>3a</b><br>ARG135:NH2—compound <b>3a</b><br><b>arene–cation interactions</b><br>ARG6:NH2—compound <b>3a</b><br>ARG6:NH1—compound <b>3a</b><br>LYS11:NZ—compound <b>3a</b><br>LYS11:NZ—compound <b>3a</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.96<br>3.00<br>2.89<br><br>3.93<br>5.86<br>5.13<br>5.09</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>3b</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−10.5</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>ARG44:N—compound <b>3b</b><br>LYS45:N—compound <b>3b</b><br>GLN95:N—compound <b>3b</b><br>TYR98:OH—compound <b>3b</b><br><b>arene–cation interactions</b><br>ARG57:NH1—compound <b>3b</b><br>ARG57:NH1—compound <b>3b</b> ARG57:NH2—compound <b>3b</b> ARG57:NH2—compound <b>3b</b><br>LYS45:NZ—compound <b>3b</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>3.00<br>2.98<br>2.97<br>2.83<br><br>5.25<br>4.63<br>5.36<br>5.23<br>4.81</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>−8.0</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>TYR101:OH—compound <b>3b</b><br>HIS108:ND1—compound <b>3b</b><br>ARG112:NH1—compound <b>3b</b><br><b>arene–cation interactions</b><br>LYS117:NZ—compound <b>3b</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.97<br>3.00<br>2.81<br><br>5.60</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>3c</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−11.1</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>SER49:OG—compound <b>3c</b><br>GLN95:N—compound <b>3c</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.99<br>2.95</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−8.7</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>SER109:OG—compound <b>3c</b><br>TYR113:N—compound <b>3c</b><br>TYR171:OH—compound <b>3c</b><br>ARG175:NH1—compound <b>3c</b><br>SER109:OG—compound <b>3c</b><br><b>arene–cation interactions</b><br>ARG175:NH1—compound <b>3c</b><br>LYS145:NZ—compound <b>3c</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>3.00<br>2.98<br>2.95<br>2.86<br>2.17<br><br>5.54<br>5.69</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>3d</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−10.4</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>SER49:OG—compound <b>3d</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.95</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−7.9</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>TYR101:OH—compound <b>3d</b><br>ARG112:NH1—compound <b>3d</b><br>ARG112:NH1—compound <b>3d</b><br>SER109:OG—compound <b>3d</b><br><b>arene–cation interactions</b><br>ARG112:NH2—compound <b>3d</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.97<br>2.87<br>2.99<br>1.92<br><br>5.22</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>4a</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−10.3</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>THR46:OG1—compound <b>4a</b><br><b>arene–cation interactions</b><br>ARG57:NH1—compound <b>4a</b><br>LYS45:NZ—compound <b>4a</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.91<br><br>5.05<br>4.32</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−8.0</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>TYR171:OH—compound <b>4a</b><br>ARG175:NH1—compound <b>4a</b><br>TYR141:OH—compound <b>4a</b><br><b>arene–cation interactions</b><br>ARG175:NH1—compound <b>4a</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.94<br>2.99<br>1.96<br><br>4.72</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>4b</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−9.7</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>ARG44:NH2—compound <b>4b</b><br>THR46:N—compound <b>4b</b><br>THR46:OG1—compound <b>4b</b><br>GLY94:N—compound <b>4b</b><br>THR46:OG1—compound <b>4b</b><br><b>arene–cation interactions</b><br>ARG44:NH2—compound <b>4b</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>3.00<br>2.96<br>2.69<br>2.65<br>1.98<br><br>6.00</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−8.3</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>TYR101:OH—compound <b>4b</b><br>LYS105:NZ—compound <b>4b</b><br>THR106:OG1—compound <b>4b</b><br>SER109:OG—compound <b>4b</b><br>ARG112:NH1—compound <b>4b</b><br><b>arene–cation interactions</b><br>LYS105:NZ—compound <b>4b</b><br>ARG112:NH1—compound <b>4b</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>3.00<br>2.85<br>2.98<br>2.93<br>2.82<br><br>3.61<br>5.03</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>4c</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−10.2</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>THR46:OG1—compound <b>4c</b><br>THR121:OG1—compound <b>4c</b><br>SER49:OG—compound <b>4c</b><br><b>arene–cation interactions</b><br>PHE92—compound <b>4c</b><br>PHE92—compound <b>4c</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.83<br>3.00<br>2.46<br><br>5.88<br>5.33</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−8.6</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>SER109:OG—compound <b>4c</b><br>SER109:OG—compound <b>4c</b><br>ARG175:OXT—compound <b>4c</b><br><b>arene–sigma interactions</b><br>TYR113:CD1—compound <b>4c</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.75<br>2.41<br>2.37<br><br>3.63</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>4d</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−9.5</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>SER49:OG—compound <b>4d</b><br>PHE92:O—compound <b>4d</b><br><b>arene–cation interactions</b><br>LYS52:NZ—compound <b>4d</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>1.90<br>2.31<br><br>5.44</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−8.5</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>SER109:OG—compound <b>4d</b><br>SER109:OG—compound <b>4d</b><br>ARG175:OXT—compound <b>4d</b><br><b>arene–sigma interactions</b><br>TYR113:CD1—compound <b>4d</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.70<br>2.45<br>2.38<br><br>3.57</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>Standard</b><br><b>drug</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><br><b>−9.3</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>ARG44:N—standard drug<br>ARG44:NE—standard drug<br>ARG44:NH2—standard drug<br>LYS45:N—standard drug<br>ASN64:N—standard drug<br>LEU62:O—standard drug</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.81<br>2.94<br>2.99<br>2.98<br>2.18<br>2.07</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><br><b>−7.1</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>ILE18:N—standard drug<br>SER134:OG—standard drug<br>TRP131:O—standard drug<br>GLU9:OE2—standard drug<br>ASP93:OD1—standard drug<br><b>arene–cation interactions</b><br>LYS100:NZ—standard drug</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.85<br>2.99<br>2.03<br>2.09<br>2.07<br><br>3.49</td></tr><tr ><td colspan='2' align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><b>Reported antibacterial drug [<a href="#B34-molecules-29-05529" class="html-bibr">34</a>]</b></td><td align='center' valign='top' style='border-bottom:solid thin' class='html-align-center' ><br><b>−9.3</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>PHE92:O—reported drug</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.50</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br><b>−7.0</b></td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><b>H-bonds</b><br>ARG175:O—reported drug</td><td align='left' valign='top' style='border-bottom:solid thin' class='html-align-left' ><br>2.17</td></tr></tbody> </table> </div> <div class="html-table-wrap" id="molecules-29-05529-t003"> <div class="html-table_wrap_td"> <div class="html-tablepopup html-tablepopup-link" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href='#table_body_display_molecules-29-05529-t003'> <img data-lsrc="https://pub.mdpi-res.com/img/table.png" /> <a class="html-expand html-tablepopup" data-counterslinkmanual = "https://www.mdpi.com/1420-3049/29/23/5529/display" href="#table_body_display_molecules-29-05529-t003"></a> </div> </div> <div class="html-table_wrap_discription"> <b>Table 3.</b> Physicochemical and pharmacokinetic properties of the best compounds, standard drug, and reported antibacterial drug. </div> </div> <div class="html-table_show mfp-hide " id="table_body_display_molecules-29-05529-t003"> <div class="html-caption"><b>Table 3.</b> Physicochemical and pharmacokinetic properties of the best compounds, standard drug, and reported antibacterial drug.</div> <table > <thead ><tr ><th align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' >#</th><th align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' >Compound 2b</th><th align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' >Compound 2c</th><th align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' >Standard Drug</th><th align='center' valign='middle' style='border-top:solid thin;border-bottom:solid thin' class='html-align-center' >Reported<br> Antibacterial Drug</th></tr></thead><tbody ><tr ><td align='center' valign='middle' class='html-align-center' ><b>MW (g/mol)</b></td><td align='center' valign='middle' class='html-align-center' >495.51</td><td align='center' valign='middle' class='html-align-center' >478.46</td><td align='center' valign='middle' class='html-align-center' >454.44</td><td align='center' valign='middle' class='html-align-center' >284.40</td></tr><tr ><td align='center' valign='middle' class='html-align-center' ><b>#Rotatable bonds</b></td><td align='center' valign='middle' class='html-align-center' >5</td><td align='center' valign='middle' class='html-align-center' >5</td><td align='center' valign='middle' class='html-align-center' >10</td><td align='center' valign='middle' class='html-align-center' >4</td></tr><tr ><td align='center' valign='middle' class='html-align-center' ><b>#HBA</b></td><td align='center' valign='middle' class='html-align-center' >6</td><td align='center' valign='middle' class='html-align-center' >6</td><td align='center' valign='middle' class='html-align-center' >9</td><td align='center' valign='middle' class='html-align-center' >2</td></tr><tr ><td align='center' valign='middle' class='html-align-center' ><b>#HBD</b></td><td align='center' valign='middle' class='html-align-center' >3</td><td align='center' valign='middle' class='html-align-center' >4</td><td align='center' valign='middle' class='html-align-center' >5</td><td align='center' valign='middle' class='html-align-center' >2</td></tr><tr ><td align='center' valign='middle' class='html-align-center' ><b>TPSA (Å<sup>2</sup>)</b></td><td align='center' valign='middle' class='html-align-center' >177.56</td><td align='center' valign='middle' class='html-align-center' >165.11</td><td align='center' valign='middle' class='html-align-center' >210.54</td><td align='center' valign='middle' class='html-align-center' >49.84</td></tr><tr ><td align='center' valign='middle' class='html-align-center' ><b>MLOGP</b></td><td align='center' valign='middle' class='html-align-center' >2.64</td><td align='center' valign='middle' class='html-align-center' >2.29</td><td align='center' valign='middle' class='html-align-center' >−0.46</td><td align='center' valign='middle' class='html-align-center' >3.37</td></tr><tr ><td align='center' valign='middle' class='html-align-center' ><b>%ABS</b></td><td align='center' valign='middle' class='html-align-center' >99.00</td><td align='center' valign='middle' class='html-align-center' >98.23</td><td align='center' valign='middle' class='html-align-center' >82.61</td><td align='center' valign='middle' class='html-align-center' >99.65</td></tr><tr ><td align='center' valign='middle' class='html-align-center' ><b>GI absorption</b></td><td align='center' valign='middle' class='html-align-center' >Low</td><td align='center' valign='middle' class='html-align-center' >Low</td><td align='center' valign='middle' class='html-align-center' >Low</td><td align='center' valign='middle' class='html-align-center' >High</td></tr><tr ><td align='center' valign='middle' class='html-align-center' ><b>BBB permeant</b></td><td align='center' valign='middle' class='html-align-center' >No</td><td align='center' valign='middle' class='html-align-center' >No</td><td align='center' valign='middle' class='html-align-center' >No</td><td align='center' valign='middle' class='html-align-center' >Yes</td></tr><tr ><td align='center' valign='middle' class='html-align-center' ><b>Lipinski #violations</b></td><td align='center' valign='middle' class='html-align-center' >0</td><td align='center' valign='middle' class='html-align-center' >0</td><td align='center' valign='middle' class='html-align-center' >1</td><td align='center' valign='middle' class='html-align-center' >0</td></tr><tr ><td align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' ><b>Bioavailability Score</b></td><td align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >0.55</td><td align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >0.55</td><td align='center' valign='middle' style='border-bottom:solid thin' class='html-align-center' >0.11</td><td align='center' 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Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches. <em>Molecules</em> <b>2024</b>, <em>29</em>, 5529. https://doi.org/10.3390/molecules29235529 </p> <div style="display: block"> <b>AMA Style</b><br> <p> Abdelmonsef AH, El-Naggar M, Ibrahim AOA, Abdelgeliel AS, Shehadi IA, Mosallam AM, Khodairy A. Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches. <em>Molecules</em>. 2024; 29(23):5529. https://doi.org/10.3390/molecules29235529 </p> <b>Chicago/Turabian Style</b><br> <p> Abdelmonsef, Aboubakr H., Mohamed El-Naggar, Amal O. A. Ibrahim, Asmaa S. Abdelgeliel, Ihsan A. Shehadi, Ahmed M. Mosallam, and Ahmed Khodairy. 2024. "Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches" <em>Molecules</em> 29, no. 23: 5529. https://doi.org/10.3390/molecules29235529 </p> <b>APA Style</b><br> <p> Abdelmonsef, A. H., El-Naggar, M., Ibrahim, A. O. A., Abdelgeliel, A. S., Shehadi, I. A., Mosallam, A. M., & Khodairy, A. (2024). Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches. <em>Molecules</em>, <em>29</em>(23), 5529. https://doi.org/10.3390/molecules29235529 </p> </div> </div> <h2><a name="metrics"></a>Article Metrics</h2> <div class="row"> <div class="small-12 columns"> <div id="loaded_cite_count" style="display:none">No</div> <div id="framed_div_cited_count" class="in-tab" style="display: none; overflow: auto;"></div> <div id="loaded" style="display:none">No</div> <div id="framed_div" class="in-tab" style="display: none; margin-top: 10px;"></div> </div> <div class="small-12 columns"> <div id="article_stats_div" style="display: none; margin-bottom: 1em;"> <h3>Article Access Statistics</h3> <div id="article_stats_swf" ></div> For more information on the journal statistics, click <a href="/journal/molecules/stats">here</a>. <div class="info-box"> Multiple requests from the same IP address are counted as one view. </div> </div> </div> </div> </div> </div> </article> </div> <div id="supplementaryModal" class="reveal-modal reveal-modal-new" data-reveal aria-labelledby="Captcha" aria-hidden="true" role="dialog"> <div class="row"> <div class="large-12 medium-12 small-12 columns"> <h2>Supplementary Material</h2> <div class="custom-accordion-for-small-screen-content show-for-medium-up"> <div class="in-tab"> <ul style="margin:0; list-style: none; overflow: auto;"> <li><a name="supplementary_file1"></a><b>Supplementary File 1:</b> <p> <a href="/1420-3049/29/23/5529/s1?version=1732285278"> ZIP-Document </a> (ZIP, 9045 KiB) </p> </li> </ul> </div> </div> </div> </div> <a class="close-reveal-modal" aria-label="Close"> <i class="material-icons">clear</i> </a> </div> </div></div> <div class="webpymol-controls webpymol-controls-template" style="margin-top: 10px; display: none;"> <a class="bzoom">Zoom</a> <span style="display: inline-block; margin-left: 5px; margin-right: 5px;">|</span> <a class="borient"> Orient </a> <span style="display: inline-block; margin-left: 5px; margin-right: 5px;">|</span> <a class="blines"> As Lines </a> <span style="display: inline-block; margin-left: 5px; margin-right: 5px;">|</span> <a class="bsticks"> As Sticks </a> <span style="display: inline-block; margin-left: 5px; margin-right: 5px;">|</span> <a class="bcartoon"> As Cartoon </a> <span style="display: inline-block; margin-left: 5px; margin-right: 5px;">|</span> <a class="bsurface"> As Surface </a> <span style="display: inline-block; margin-left: 5px; margin-right: 5px;">|</span> <a class="bprevscene">Previous Scene</a> <span style="display: inline-block; margin-left: 5px; margin-right: 5px;">|</span> <a class="bnextscene">Next Scene</a> </div> <div id="scifeed-modal" class="reveal-modal reveal-modal-new" data-reveal aria-labelledby="modalTitle" aria-hidden="true" role="dialog"> </div> <div id="recommended-articles-modal" class="reveal-modal reveal-modal-new" data-reveal aria-labelledby="modalTitle" aria-hidden="true" role="dialog"> </div> <div id="author-biographies-modal" class="reveal-modal reveal-modal-new" data-reveal aria-labelledby="modalTitle" aria-hidden="true" role="dialog"> </div> <div id="cite-modal" class="reveal-modal reveal-modal-new" data-reveal aria-labelledby="Captcha" aria-hidden="true" role="dialog"> <div class="row"> <div class="small-12 columns"> <h2 style="margin: 0;">Cite</h2> </div> <div class="small-12 columns">  <form style="margin:0; padding:0; display:inline;" name="export-bibtex" method="POST" action="/export"> <input type="hidden" name="articles_ids[]" value="1527308"> <input type="hidden" name="export_format_top" value="bibtex"> <input type="hidden" name="export_submit_top" value=""> </form>  <form style="margin:0; padding:0; display:inline;" name="export-endnote" method="POST" action="/export"> <input type="hidden" name="articles_ids[]" value="1527308"> <input type="hidden" name="export_format_top" value="endnote_no_abstract"> <input type="hidden" name="export_submit_top" value=""> </form>  <form style="margin:0; padding:0; display:inline;" name="export-ris" method="POST" action="/export"> <input type="hidden" name="articles_ids[]" value="1527308"> <input type="hidden" name="export_format_top" value="ris"> <input type="hidden" name="export_submit_top" value=""> </form> <div> Export citation file: <a href="javascript:window.document.forms['export-bibtex'].submit()">BibTeX</a> | <a href="javascript:window.document.forms['export-endnote'].submit()">EndNote</a> | <a href="javascript:window.document.forms['export-ris'].submit()">RIS</a> </div> </div> <div class="small-12 columns"> <div class="in-tab"> <div><b>MDPI and ACS Style</b></div> <p> Abdelmonsef, A.H.; El-Naggar, M.; Ibrahim, A.O.A.; Abdelgeliel, A.S.; Shehadi, I.A.; Mosallam, A.M.; Khodairy, A. Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches. <em>Molecules</em> <b>2024</b>, <em>29</em>, 5529. https://doi.org/10.3390/molecules29235529 </p> <div style="display: block"> <b>AMA Style</b><br> <p> Abdelmonsef AH, El-Naggar M, Ibrahim AOA, Abdelgeliel AS, Shehadi IA, Mosallam AM, Khodairy A. Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches. <em>Molecules</em>. 2024; 29(23):5529. https://doi.org/10.3390/molecules29235529 </p> <b>Chicago/Turabian Style</b><br> <p> Abdelmonsef, Aboubakr H., Mohamed El-Naggar, Amal O. A. Ibrahim, Asmaa S. Abdelgeliel, Ihsan A. Shehadi, Ahmed M. Mosallam, and Ahmed Khodairy. 2024. "Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches" <em>Molecules</em> 29, no. 23: 5529. https://doi.org/10.3390/molecules29235529 </p> <b>APA Style</b><br> <p> Abdelmonsef, A. H., El-Naggar, M., Ibrahim, A. O. A., Abdelgeliel, A. S., Shehadi, I. A., Mosallam, A. M., & Khodairy, A. (2024). Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches. <em>Molecules</em>, <em>29</em>(23), 5529. https://doi.org/10.3390/molecules29235529 </p> </div> </div> </div> </div> <a class="close-reveal-modal" aria-label="Close"> <i class="material-icons">clear</i> </a> </div> </div> </div> </div> </div> </section> <div id="footer"> <div class="journal-info"> <span> <em><a class="Var_JournalInfo" href="/journal/molecules">Molecules</a></em>, EISSN 1420-3049, Published by MDPI </span> <div class="large-right"> <span> <a href="/rss/journal/molecules" class="rss-link">RSS</a> </span> <span> <a href="/journal/molecules/toc-alert">Content Alert</a> </span> </div> </div> <div class="row full-width footer-links" data-equalizer="footer" data-equalizer-mq="small"> <div class="large-2 large-push-4 medium-3 small-6 columns" data-equalizer-watch="footer"> <h3> Further Information </h3> <a href="/apc"> 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