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<!DOCTYPE html> <html > <head> <meta charset="utf-8"> <meta rel="search" type="application/opensearchdescription+xml" href="/open_search.xml" title="Academia.edu"> <meta content="width=device-width, initial-scale=1" name="viewport"> <meta name="google-site-verification" content="bKJMBZA7E43xhDOopFZkssMMkBRjvYERV-NaN4R6mrs"> <meta name="csrf-param" content="authenticity_token" /> <meta name="csrf-token" content="lchtVoIu9nqYoSKpXwcs-ZO9Llfpfsc_n-WgZrzYtsWb0grsNvS6wv6TiBFXh8vIJUysVf58fU-Q1ufyPMO5wg" /> <meta name="citation_title" content="Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia" /> <meta name="citation_publication_date" content="2021/01/01" /> <meta name="citation_journal_title" content="Future Pharmacology" /> <meta name="citation_author" content="ana clara andrade" /> <meta name="twitter:card" content="summary" /> <meta name="twitter:url" content="https://www.academia.edu/84824001/Virtual_Screening_of_Adenylate_Kinase_3_Inhibitors_Employing_Pharmacophoric_Model_Molecular_Docking_and_Molecular_Dynamics_Simulations_as_Potential_Therapeutic_Target_in_Chronic_Lymphocytic_Leukemia" /> <meta name="twitter:title" content="Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia" /> <meta name="twitter:description" content="Adenylate kinase 3 (AK3) is an enzyme located in the mitochondrial matrix involved in purine homeostasis. This protein has been considered a potential therapeutic target in chronic lymphocytic leukemia (CLL), because the silencing of the AK3 gene has" /> <meta name="twitter:image" content="https://0.academia-photos.com/125873715/92531137/81382109/s200_ana_clara.andrade.jpeg" /> <meta property="fb:app_id" content="2369844204" /> <meta property="og:type" content="article" /> <meta property="og:url" content="https://www.academia.edu/84824001/Virtual_Screening_of_Adenylate_Kinase_3_Inhibitors_Employing_Pharmacophoric_Model_Molecular_Docking_and_Molecular_Dynamics_Simulations_as_Potential_Therapeutic_Target_in_Chronic_Lymphocytic_Leukemia" /> <meta property="og:title" content="Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia" /> <meta property="og:image" content="http://a.academia-assets.com/images/open-graph-icons/fb-paper.gif" /> <meta property="og:description" content="Adenylate kinase 3 (AK3) is an enzyme located in the mitochondrial matrix involved in purine homeostasis. This protein has been considered a potential therapeutic target in chronic lymphocytic leukemia (CLL), because the silencing of the AK3 gene has" /> <meta property="article:author" content="https://independent.academia.edu/anaclaraandrade8" /> <meta name="description" content="Adenylate kinase 3 (AK3) is an enzyme located in the mitochondrial matrix involved in purine homeostasis. This protein has been considered a potential therapeutic target in chronic lymphocytic leukemia (CLL), because the silencing of the AK3 gene has" /> <title>(PDF) Inhibitors of AK3 for Chronic Lymphocytic Leukemia</title> <link rel="canonical" href="https://www.academia.edu/84824001/Virtual_Screening_of_Adenylate_Kinase_3_Inhibitors_Employing_Pharmacophoric_Model_Molecular_Docking_and_Molecular_Dynamics_Simulations_as_Potential_Therapeutic_Target_in_Chronic_Lymphocytic_Leukemia" /> <script async src="https://www.googletagmanager.com/gtag/js?id=G-5VKX33P2DS"></script> <script> window.dataLayer = window.dataLayer || []; function gtag(){dataLayer.push(arguments);} gtag('js', new Date()); gtag('config', 'G-5VKX33P2DS', { cookie_domain: 'academia.edu', send_page_view: false, }); gtag('event', 'page_view', { 'controller': "single_work", 'action': "show", 'controller_action': 'single_work#show', 'logged_in': 'false', 'edge': 'unknown', // Send nil if there is no A/B test bucket, in case some records get logged // with missing data - that way we can distinguish between the two cases. // ab_test_bucket should be of the form <ab_test_name>:<bucket> 'ab_test_bucket': null, }) </script> <script> var $controller_name = 'single_work'; var $action_name = "show"; var $rails_env = 'production'; var $app_rev = '129f474dbcc8e505390b0f49472dac75fb69884e'; var $domain = 'academia.edu'; var $app_host = "academia.edu"; var $asset_host = "academia-assets.com"; var $start_time = new Date().getTime(); var $recaptcha_key = "6LdxlRMTAAAAADnu_zyLhLg0YF9uACwz78shpjJB"; var $recaptcha_invisible_key = "6Lf3KHUUAAAAACggoMpmGJdQDtiyrjVlvGJ6BbAj"; var $disableClientRecordHit = false; </script> <script> window.require = { config: function() { return function() {} } } </script> <script> window.Aedu = window.Aedu || {}; window.Aedu.hit_data = null; window.Aedu.serverRenderTime = new Date(1740154624000); window.Aedu.timeDifference = new Date().getTime() - 1740154624000; </script> <script type="application/ld+json">{"@context":"https://schema.org","@type":"ScholarlyArticle","abstract":"Adenylate kinase 3 (AK3) is an enzyme located in the mitochondrial matrix involved in purine homeostasis. This protein has been considered a potential therapeutic target in chronic lymphocytic leukemia (CLL), because the silencing of the AK3 gene has inhibited cell growth in CLL in vitro models. This study aimed to design potential AK3 inhibitors by applying molecular modeling techniques. Through the mapping of AK3 binding sites, essential interaction fields for pharmacophore design were identified. Online libraries were virtually screened by using a pharmacophore model, and 6891 compounds exhibited the functional groups for interaction with the target. These compounds underwent molecular docking simulations through Surflex and GOLD programs. After visual inspection, we selected 13 compounds for pharmacokinetic properties toxicology prediction via admetSAR and Protox web servers. Finally, six compounds were chosen for further analysis.","author":[{"@context":"https://schema.org","@type":"Person","name":"ana clara andrade","url":"https://independent.academia.edu/anaclaraandrade8"}],"contributor":[],"dateCreated":"2022-08-15","dateModified":"2025-01-31","datePublished":"2021-01-01","headline":"Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia","image":"https://attachments.academia-assets.com/89716373/thumbnails/1.jpg","inLanguage":"en","keywords":[],"publication":"Future Pharmacology","publisher":{"@context":"https://schema.org","@type":"Organization","name":"Future 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This protein has been considered a potential therapeutic target in chronic lymphocytic leukemia (CLL), because the silencing of the AK3 gene has inhibited cell growth in CLL in vitro models. This study aimed to design potential AK3 inhibitors by applying molecular modeling techniques. Through the mapping of AK3 binding sites, essential interaction fields for pharmacophore design were identified. Online libraries were virtually screened by using a pharmacophore model, and 6891 compounds exhibited the functional groups for interaction with the target. These compounds underwent molecular docking simulations through Surflex and GOLD programs. After visual inspection, we selected 13 compounds for pharmacokinetic properties toxicology prediction via admetSAR and Protox web servers. Finally, six compounds were chosen for further analysis.","publisher":"Future Pharmacology","ai_title_tag":"Inhibitors of AK3 for Chronic Lymphocytic Leukemia","publication_date":"2021,,","publication_name":"Future Pharmacology"},"document_type":"paper","pre_hit_view_count_baseline":null,"quality":"high","language":"en","title":"Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia","broadcastable":false,"draft":null,"has_indexable_attachment":true,"indexable":true}}["work"]; window.loswp.workCoauthors = [125873715]; window.loswp.locale = "en"; window.loswp.countryCode = "SG"; window.loswp.cwvAbTestBucket = ""; window.loswp.designVariant = "ds_vanilla"; window.loswp.fullPageMobileSutdModalVariant = "full_page_mobile_sutd_modal"; window.loswp.useOptimizedScribd4genScript = false; window.loginModal = {}; window.loginModal.appleClientId = 'edu.academia.applesignon'; window.userInChina = "false";</script><script defer="" src="https://accounts.google.com/gsi/client"></script><div class="ds-loswp-container"><div class="ds-work-card--grid-container"><div class="ds-work-card--container js-loswp-work-card"><div class="ds-work-card--cover"><div class="ds-work-cover--wrapper"><div class="ds-work-cover--container"><button class="ds-work-cover--clickable js-swp-download-button" data-signup-modal="{"location":"swp-splash-paper-cover","attachmentId":89716373,"attachmentType":"pdf"}"><img alt="First page of “Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia”" class="ds-work-cover--cover-thumbnail" src="https://0.academia-photos.com/attachment_thumbnails/89716373/mini_magick20220815-1-7874hn.png?1660596442" /><img alt="PDF Icon" class="ds-work-cover--file-icon" src="//a.academia-assets.com/images/single_work_splash/adobe_icon.svg" /><div class="ds-work-cover--hover-container"><span class="material-symbols-outlined" style="font-size: 20px" translate="no">download</span><p>Download Free PDF</p></div><div class="ds-work-cover--ribbon-container">Download Free PDF</div><div class="ds-work-cover--ribbon-triangle"></div></button></div></div></div><div class="ds-work-card--work-information"><h1 class="ds-work-card--work-title">Virtual Screening of Adenylate Kinase 3 Inhibitors Employing Pharmacophoric Model, Molecular Docking, and Molecular Dynamics Simulations as Potential Therapeutic Target in Chronic Lymphocytic Leukemia</h1><div class="ds-work-card--work-authors ds-work-card--detail"><a class="ds-work-card--author js-wsj-grid-card-author ds2-5-body-md ds2-5-body-link" data-author-id="125873715" href="https://independent.academia.edu/anaclaraandrade8"><img alt="Profile image of ana clara andrade" class="ds-work-card--author-avatar" src="https://0.academia-photos.com/125873715/92531137/81382109/s65_ana_clara.andrade.jpeg" />ana clara andrade</a></div><div class="ds-work-card--detail"><p class="ds-work-card--detail ds2-5-body-sm">2021, Future Pharmacology</p><div class="ds-work-card--work-metadata"><div class="ds-work-card--work-metadata__stat"><span class="material-symbols-outlined" style="font-size: 20px" translate="no">visibility</span><p class="ds2-5-body-sm" id="work-metadata-view-count">…</p></div><div class="ds-work-card--work-metadata__stat"><span class="material-symbols-outlined" style="font-size: 20px" translate="no">description</span><p class="ds2-5-body-sm">20 pages</p></div><div class="ds-work-card--work-metadata__stat"><span class="material-symbols-outlined" style="font-size: 20px" translate="no">link</span><p class="ds2-5-body-sm">1 file</p></div></div><script>(async () => { const workId = 84824001; 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if (!viewCountBody) { throw new Error('Failed to find work views element'); } viewCountBody.textContent = `${commaizedViewCount} views`; } catch (error) { // Remove the whole views element if there was some issue parsing. document.getElementById('work-metadata-view-count')?.parentNode?.remove(); throw new Error(`Failed to parse view count: ${viewCount}`, error); } }; // If the DOM is still loading, wait for it to be ready before updating the view count. if (document.readyState === "loading") { document.addEventListener('DOMContentLoaded', () => { updateViewCount(viewCount); }); // Otherwise, just update it immediately. } else { updateViewCount(viewCount); } })();</script></div><p class="ds-work-card--work-abstract ds-work-card--detail ds2-5-body-md">Adenylate kinase 3 (AK3) is an enzyme located in the mitochondrial matrix involved in purine homeostasis. This protein has been considered a potential therapeutic target in chronic lymphocytic leukemia (CLL), because the silencing of the AK3 gene has inhibited cell growth in CLL in vitro models. This study aimed to design potential AK3 inhibitors by applying molecular modeling techniques. Through the mapping of AK3 binding sites, essential interaction fields for pharmacophore design were identified. Online libraries were virtually screened by using a pharmacophore model, and 6891 compounds exhibited the functional groups for interaction with the target. These compounds underwent molecular docking simulations through Surflex and GOLD programs. After visual inspection, we selected 13 compounds for pharmacokinetic properties toxicology prediction via admetSAR and Protox web servers. Finally, six compounds were chosen for further analysis.</p><div class="ds-work-card--button-container"><button class="ds2-5-button js-swp-download-button" data-signup-modal="{"location":"continue-reading-button--work-card","attachmentId":89716373,"attachmentType":"pdf","workUrl":"https://www.academia.edu/84824001/Virtual_Screening_of_Adenylate_Kinase_3_Inhibitors_Employing_Pharmacophoric_Model_Molecular_Docking_and_Molecular_Dynamics_Simulations_as_Potential_Therapeutic_Target_in_Chronic_Lymphocytic_Leukemia"}">See full PDF</button><button class="ds2-5-button ds2-5-button--secondary js-swp-download-button" data-signup-modal="{"location":"download-pdf-button--work-card","attachmentId":89716373,"attachmentType":"pdf","workUrl":"https://www.academia.edu/84824001/Virtual_Screening_of_Adenylate_Kinase_3_Inhibitors_Employing_Pharmacophoric_Model_Molecular_Docking_and_Molecular_Dynamics_Simulations_as_Potential_Therapeutic_Target_in_Chronic_Lymphocytic_Leukemia"}"><span class="material-symbols-outlined" style="font-size: 20px" translate="no">download</span>Download PDF</button></div><div class="ds-signup-banner-trigger-container"><div class="ds-signup-banner-trigger ds-signup-banner-trigger-control"></div></div><div class="ds-signup-banner ds-signup-banner-control"><div id="ds-signup-banner-close-button"><button class="ds2-5-button ds2-5-button--secondary ds2-5-button--inverse"><span class="material-symbols-outlined" style="font-size: 20px" translate="no">close</span></button></div><div class="ds-signup-banner-ctas"><img src="//a.academia-assets.com/images/academia-logo-capital-white.svg" /><h4 class="ds2-5-heading-serif-sm">Sign up for access to the world's latest research</h4><button class="ds2-5-button ds2-5-button--inverse ds2-5-button--full-width js-swp-download-button" data-signup-modal="{"location":"signup-banner"}">Sign up for free<span class="material-symbols-outlined" style="font-size: 20px" translate="no">arrow_forward</span></button></div><div class="ds-signup-banner-divider"></div><div class="ds-signup-banner-reasons"><div class="ds-signup-banner-reasons-item"><span class="material-symbols-outlined" style="font-size: 24px" translate="no">check</span><span>Get notified about relevant papers</span></div><div class="ds-signup-banner-reasons-item"><span class="material-symbols-outlined" style="font-size: 24px" translate="no">check</span><span>Save papers to use in your research</span></div><div class="ds-signup-banner-reasons-item"><span class="material-symbols-outlined" style="font-size: 24px" translate="no">check</span><span>Join the discussion with peers</span></div><div class="ds-signup-banner-reasons-item"><span class="material-symbols-outlined" style="font-size: 24px" translate="no">check</span><span>Track your impact</span></div></div></div><script>(() => { // Set up signup banner show/hide behavior: // 1. 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Ligand-based pharmacophore modeling and drug-likeness analysis</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors","attachmentId":98604179,"attachmentType":"pdf","work_url":"https://www.academia.edu/96809343/Pharmacophore_development_drug_likeness_analysis_molecular_docking_and_molecular_dynamics_simulations_for_identification_of_new_CK2_inhibitors","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/96809343/Pharmacophore_development_drug_likeness_analysis_molecular_docking_and_molecular_dynamics_simulations_for_identification_of_new_CK2_inhibitors"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div><div class="ds-related-work--container js-wsj-grid-card" data-collection-position="1" data-entity-id="112668068" data-sort-order="default"><a class="ds-related-work--title js-wsj-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/112668068/Pharmacophore_based_virtual_screening_molecular_docking_and_molecular_dynamics_simulations_study_for_the_identification_of_LIM_kinase_1_inhibitors">Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulations study for the identification of LIM kinase-1 inhibitors</a><div class="ds-related-work--metadata"><a class="js-wsj-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="272280229" href="https://independent.academia.edu/PowsaliGhoshPhDPharmaceuticalEnggandTechIITBHU">Powsali Ghosh Ph.D., Pharmaceutical Engg. and Tech. , IIT(BHU)</a></div><p class="ds-related-work--metadata ds2-5-body-xs">Journal of Biomolecular Structure & Dynamics, 2022</p><p class="ds-related-work--abstract ds2-5-body-sm">Bromodomain is a recognition module in the signal transduction of acetylated histone. BRD4, one of the bromodomain members, is emerging as an attractive therapeutic target for several types of Accepted Article This article is protected by copyright. All rights reserved. cancer. Therefore, in this study an attempt has been made to screen compounds from an integrated database containing 5.5 million compounds for BRD4 inhibitors by using pharmacophore based virtual screening, molecular docking, and molecular dynamics simulations. As a result, two molecules out of twelve hits were found to be active in bioactivity tests. Among the molecules, compound 5 exhibited potent anticancer activity, the IC 50 values against human cancer cell lines MV4-11, A375 and HeLa were 4.2 μM, 7.1 μM and 11.6 μM respectively. After that, colony formation assay, cell cycle, apoptosis analysis, wound-healing migration assay and western blotting were carried out to learn the bioactivity of compound 5.</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulations study for the identification of LIM kinase-1 inhibitors","attachmentId":109826622,"attachmentType":"pdf","work_url":"https://www.academia.edu/112668068/Pharmacophore_based_virtual_screening_molecular_docking_and_molecular_dynamics_simulations_study_for_the_identification_of_LIM_kinase_1_inhibitors","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/112668068/Pharmacophore_based_virtual_screening_molecular_docking_and_molecular_dynamics_simulations_study_for_the_identification_of_LIM_kinase_1_inhibitors"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div><div class="ds-related-work--container js-wsj-grid-card" data-collection-position="2" data-entity-id="80021672" data-sort-order="default"><a class="ds-related-work--title js-wsj-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/80021672/Computational_Modeling_of_Novel_Phosphoinositol_3_kinase_%CE%B3_Inhibitors_Using_Molecular_Docking_Molecular_Dynamics_and_3D_QSAR">Computational Modeling of Novel Phosphoinositol‐3‐kinase γ Inhibitors Using Molecular Docking, Molecular Dynamics, and 3D‐QSAR</a><div class="ds-related-work--metadata"><a class="js-wsj-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="48435839" href="https://chosun.academia.edu/SuparnaGhosh">Suparna Ghosh</a></div><p class="ds-related-work--metadata ds2-5-body-xs">Bulletin of the Korean Chemical Society, 2021</p><p class="ds-related-work--abstract ds2-5-body-sm">Phosphoinositol-3-kinase γ (PI3Kγ) is a member of the class-IB PI3K superfamily and plays a significant role in G-protein-coupled receptor mediated cell signaling. Recent studies have suggested that elevated expression of PI3Kγ in tumor-associated macrophages strongly influences immune suppression and tumor growth. Due to the presence of many isoforms of PI3K, the selective inhibition of PI3Kγ remains challenging. Therefore, it is necessary to design more potent inhibitors against PI3Kγ for cancer treatment. In this study, we have reported the critical interactions of isoindolinone-based inhibitors with PI3Kγ by docking and molecular dynamics simulations. The binding free energy of the receptor-ligand complex was calculated using molecular mechanics/Poison-Boltzmann surface area approach. We have performed the comparative molecular field analysis (CoMFA) and the comparative molecular similarity indices analysis (CoMSIA) to determine the structure-activity relationship of the inhibitors. The CoMFA (q 2 = 0.681 and r 2 = 0.968) and CoMSIA (q 2 = 0.665 and r 2 = 0.982) models showed reasonable predictive ability. 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Our results could provide theoretical guidance for the future development of new PI3Kγ inhibitors.</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"Computational Modeling of Novel Phosphoinositol‐3‐kinase γ Inhibitors Using Molecular Docking, Molecular Dynamics, and 3D‐QSAR","attachmentId":86592623,"attachmentType":"pdf","work_url":"https://www.academia.edu/80021672/Computational_Modeling_of_Novel_Phosphoinositol_3_kinase_%CE%B3_Inhibitors_Using_Molecular_Docking_Molecular_Dynamics_and_3D_QSAR","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/80021672/Computational_Modeling_of_Novel_Phosphoinositol_3_kinase_%CE%B3_Inhibitors_Using_Molecular_Docking_Molecular_Dynamics_and_3D_QSAR"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div><div class="ds-related-work--container js-wsj-grid-card" data-collection-position="3" data-entity-id="85803872" data-sort-order="default"><a class="ds-related-work--title js-wsj-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/85803872/Identification_of_Potential_C_kit_Protein_Kinase_Inhibitors_Associated_with_Human_Liver_Cancer_Atom_based_3D_QSAR_Modeling_Pharmacophores_based_Virtual_Screening_and_Molecular_Docking_Studies">Identification of Potential C-kit Protein Kinase Inhibitors Associated with Human Liver Cancer: Atom-based 3D-QSAR Modeling, Pharmacophores-based Virtual Screening and Molecular Docking Studies</a><div class="ds-related-work--metadata"><a class="js-wsj-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="48372877" href="https://independent.academia.edu/WacothonKarimeCoulibaly">Wacothon-Karime Coulibaly</a></div><p class="ds-related-work--metadata ds2-5-body-xs">American Journal of Pharmacological Sciences, 2021</p><p class="ds-related-work--abstract ds2-5-body-sm">Rhodanine and its derivatives exhibit interesting biological activities as well as a wide range of biological applications. In this study, a dataset of seventy-four molecules with anticancer activities against human cancer cell line Huh-7D12, were chosen for the modeling of pharmacophores and Quantitative Structure Activity (3D-QSAR) relationship. Pharmacophoric models containing five sites were generated from three characteristics: hydrogen bond acceptor (A), hydrophobic (H) and aromatic ring (R). After the validation, eight hypotheses which presented a good power of selectivity of the active agents were selected (GH > 0.5). Internal and external validation parameters indicated that the generated 3D-QSAR model exhibits good predictive capabilities and significant statistical reliability (R 2 = 0.9606, Q 2 = 0.955, 2 pred r = 0.952). Pharmacophoric models and contour maps provided significant information on the main structural features of rhodanine derivatives. Twenty-one molecules were returned from the Enamine chemical database after molecular docking studies (HTVS, SP, XP, and IFD). These provided an estimate of ligand-protein binding interactions essential for anticancer activity. The ADMET prediction of these 21 compounds suggested that their pharmacophoric properties lie within an acceptable range. This result indicates that these new compounds provide an effective basis for the methodical development of potent inhibitors of the protein kinase C-kit.</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"Identification of Potential C-kit Protein Kinase Inhibitors Associated with Human Liver Cancer: Atom-based 3D-QSAR Modeling, Pharmacophores-based Virtual Screening and Molecular Docking Studies","attachmentId":90393708,"attachmentType":"pdf","work_url":"https://www.academia.edu/85803872/Identification_of_Potential_C_kit_Protein_Kinase_Inhibitors_Associated_with_Human_Liver_Cancer_Atom_based_3D_QSAR_Modeling_Pharmacophores_based_Virtual_Screening_and_Molecular_Docking_Studies","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/85803872/Identification_of_Potential_C_kit_Protein_Kinase_Inhibitors_Associated_with_Human_Liver_Cancer_Atom_based_3D_QSAR_Modeling_Pharmacophores_based_Virtual_Screening_and_Molecular_Docking_Studies"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div><div class="ds-related-work--container js-wsj-grid-card" data-collection-position="4" data-entity-id="43607303" data-sort-order="default"><a class="ds-related-work--title js-wsj-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/43607303/Pharmacophore_feature_based_virtual_screening_for_finding_potent_GSK_3_inhibitors_using_molecular_docking_and_dynamics_simulations">Pharmacophore feature-based virtual screening for finding potent GSK-3 inhibitors using molecular docking and dynamics simulations</a><div class="ds-related-work--metadata"><a class="js-wsj-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="163529438" href="https://gtu-in.academia.edu/NavneetChauhan">Navneet Chauhan</a></div><p class="ds-related-work--metadata ds2-5-body-xs">Bioinformation, 2016</p><p class="ds-related-work--abstract ds2-5-body-sm">Glycogen synthase kinase-3 (GSK-3) is a multitasking serine/threonine protein kinase, which is associated with the pathophysiology of several diseases such as diabetes, cancer, psychiatric and neurodegenerative diseases. Tideglusib is a potent, selective, and irreversible GSK-3 inhibitor that has been investigated in phase II clinical trials for the treatment of progressive supranuclear palsy and Alzheimer&#39;s disease. In the present study, we performed pharmacophore feature-based virtual screening for identifying potent targetspecific GSK-3 inhibitors. We found 64 compounds that show better GSK-3 binding potentials compared with those of Tideglusib. We further validated the obtained binding potentials by performing 20-ns molecular dynamics simulations for GSK-3 complexed with Tideglusib and with the best compound found via virtual screening in this study. Several interesting molecular-level interactions were identified, including a covalent interaction with Cys199 residue at the ...</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"Pharmacophore feature-based virtual screening for finding potent GSK-3 inhibitors using molecular docking and dynamics simulations","attachmentId":63910215,"attachmentType":"pdf","work_url":"https://www.academia.edu/43607303/Pharmacophore_feature_based_virtual_screening_for_finding_potent_GSK_3_inhibitors_using_molecular_docking_and_dynamics_simulations","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/43607303/Pharmacophore_feature_based_virtual_screening_for_finding_potent_GSK_3_inhibitors_using_molecular_docking_and_dynamics_simulations"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div><div class="ds-related-work--container js-wsj-grid-card" data-collection-position="5" data-entity-id="84725757" data-sort-order="default"><a class="ds-related-work--title js-wsj-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/84725757/A_Search_for_Cyclin_Dependent_Kinase_4_6_Inhibitors_by_Pharmacophore_Based_Virtual_Screening_Molecular_Docking_and_Molecular_Dynamic_Simulations">A Search for Cyclin-Dependent Kinase 4/6 Inhibitors by Pharmacophore-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations</a><div class="ds-related-work--metadata"><a class="js-wsj-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="109030807" href="https://unud.academia.edu/pitrisusanti">pitri susanti</a></div><p class="ds-related-work--metadata ds2-5-body-xs">International Journal of Molecular Sciences, 2021</p><p class="ds-related-work--abstract ds2-5-body-sm">The G1 phase of cell cycle progression is regulated by Cyclin-Dependent Kinase 4 (CDK4) as well as Cyclin-Dependent Kinase 6 (CDK6), and the acivities of these enzymes are regulated by the catalytic subunit, cyclin D. Cell cycle control through selective pharmacological inhibition of CDK4/6 has proven to be beneficial in the treatment of estrogen receptor-positive (ER-positive) breast cancer, particularly improving the progression-free survival of patients. Thus, targeting specific inhibition on CDK4/6 is bound to increase therapeutic efficiency. This study aimed to obtain CDK4/6 inhibitors through a pharmacophore-based virtual screening of the ZINC15 purchasable compound database using the in silico method. The pharmacophore model was designed based on the FDA-approved cdk4/6 inhibitor structures, and molecular docking was performed to further screen the hit compounds obtained. A total of eight compounds were selected based on docking results and interactions with CDK4 and CDK6, us...</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"A Search for Cyclin-Dependent Kinase 4/6 Inhibitors by Pharmacophore-Based Virtual Screening, Molecular Docking, and Molecular Dynamic Simulations","attachmentId":89648112,"attachmentType":"pdf","work_url":"https://www.academia.edu/84725757/A_Search_for_Cyclin_Dependent_Kinase_4_6_Inhibitors_by_Pharmacophore_Based_Virtual_Screening_Molecular_Docking_and_Molecular_Dynamic_Simulations","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/84725757/A_Search_for_Cyclin_Dependent_Kinase_4_6_Inhibitors_by_Pharmacophore_Based_Virtual_Screening_Molecular_Docking_and_Molecular_Dynamic_Simulations"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div><div class="ds-related-work--container js-wsj-grid-card" data-collection-position="6" data-entity-id="110193129" data-sort-order="default"><a class="ds-related-work--title js-wsj-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/110193129/IDENTIFICATION_OF_NOVEL_INHIBITORS_FOR_MITOGEN_ACTIVATED_PROTEIN_KINASE_KINASE_4_BY_VIRTUAL_SCREENING_AND_MOLECULAR_DYNAMICS_SIMULATION_TECHNIQUES_Original_Article">IDENTIFICATION OF NOVEL INHIBITORS FOR MITOGEN-ACTIVATED PROTEIN KINASE KINASE 4 BY VIRTUAL SCREENING AND MOLECULAR DYNAMICS SIMULATION TECHNIQUES Original Article</a><div class="ds-related-work--metadata"><a class="js-wsj-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="265496504" href="https://independent.academia.edu/InternationalJournalofPharmacyandPharmaceuticalSciencesIJPPS">International Journal of Pharmacy and Pharmaceutical Sciences (IJPPS)</a></div><p class="ds-related-work--metadata ds2-5-body-xs">International Journal of Pharmacy and Pharmaceutical Sciences, 2016</p><p class="ds-related-work--abstract ds2-5-body-sm">Objective: The objective of this study was to discover a therapeutic natural lead compound against mitogen-activated protein kinase kinase 4 (MKK4) employing in silico studies. Methods: In the present study, natural compounds database was first screened for potent inhibitory activity by employing a high throughput virtual screening and molecular docking. The molecular dynamic simulation was used to analyze the stability of ligands. Results: Top ten hit compounds obtained from virtual screening and molecular docking were analyzed for their binding poses. Molecular docking studies reveal that all ten compounds bind into the same binding pocket. Molecular dynamic simulation of ZINC06091752-MKK4 and ZINC00391412-MKK4 complexes revealed stable and potential binding mode of MKK4 to ZINC06091752 and ZINC00391412. Conclusion: The potential binding mode of MKK4 to ZINC06091752 and ZINC00391412 was explored through molecular dynamic simulations. ZINC06091752 and ZINC00391412 have been identified as potential inhibitors of MKK4. Analysis of ligand efficiency profiles through assays would add more value to the current findings and may be beneficial in prostate cancer therapy.</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"IDENTIFICATION OF NOVEL INHIBITORS FOR MITOGEN-ACTIVATED PROTEIN KINASE KINASE 4 BY VIRTUAL SCREENING AND MOLECULAR DYNAMICS SIMULATION TECHNIQUES Original Article","attachmentId":108085865,"attachmentType":"pdf","work_url":"https://www.academia.edu/110193129/IDENTIFICATION_OF_NOVEL_INHIBITORS_FOR_MITOGEN_ACTIVATED_PROTEIN_KINASE_KINASE_4_BY_VIRTUAL_SCREENING_AND_MOLECULAR_DYNAMICS_SIMULATION_TECHNIQUES_Original_Article","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/110193129/IDENTIFICATION_OF_NOVEL_INHIBITORS_FOR_MITOGEN_ACTIVATED_PROTEIN_KINASE_KINASE_4_BY_VIRTUAL_SCREENING_AND_MOLECULAR_DYNAMICS_SIMULATION_TECHNIQUES_Original_Article"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div><div class="ds-related-work--container js-wsj-grid-card" data-collection-position="7" data-entity-id="90162311" data-sort-order="default"><a class="ds-related-work--title js-wsj-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/90162311/Discovery_of_Akt_kinase_inhibitors_through_structure_based_virtual_screening_and_their_evaluation_as_potential_anticancer_agents">Discovery of Akt kinase inhibitors through structure-based virtual screening and their evaluation as potential anticancer agents</a><div class="ds-related-work--metadata"><a class="js-wsj-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="33306345" href="https://independent.academia.edu/TachunCheng">Ta-chun Cheng</a></div><p class="ds-related-work--metadata ds2-5-body-xs">International journal of molecular sciences, 2015</p><p class="ds-related-work--abstract ds2-5-body-sm">Akt acts as a pivotal regulator in the PI3K/Akt signaling pathway and represents a potential drug target for cancer therapy. To search for new inhibitors of Akt kinase, we performed a structure-based virtual screening using the DOCK 4.0 program and the X-ray crystal structure of human Akt kinase. From the virtual screening, 48 compounds were selected and subjected to the Akt kinase inhibition assay. Twenty-six of the test compounds showed more potent inhibitory effects on Akt kinase than the reference compound, H-89. These 26 compounds were further evaluated for their cytotoxicity against HCT-116 human colon cancer cells and HEK-293 normal human embryonic kidney cells. Twelve compounds were found to display more potent or comparable cytotoxic activity compared to compound H-89 against HCT-116 colon cancer cells. The best results were obtained with Compounds a46 and a48 having IC50 values (for HCT-116) of 11.1 and 9.5 µM, respectively, and selectivity indices (IC50 for HEK-293/IC50 f...</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"Discovery of Akt kinase inhibitors through structure-based virtual screening and their evaluation as potential anticancer agents","attachmentId":93801306,"attachmentType":"pdf","work_url":"https://www.academia.edu/90162311/Discovery_of_Akt_kinase_inhibitors_through_structure_based_virtual_screening_and_their_evaluation_as_potential_anticancer_agents","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/90162311/Discovery_of_Akt_kinase_inhibitors_through_structure_based_virtual_screening_and_their_evaluation_as_potential_anticancer_agents"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div><div class="ds-related-work--container js-wsj-grid-card" data-collection-position="8" data-entity-id="100480463" data-sort-order="default"><a class="ds-related-work--title js-wsj-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/100480463/Ligand_based_pharmacophore_modeling_atom_based_3D_QSAR_analysis_and_molecular_docking_studies_of_phosphoinositide_dependent_kinase_1_inhibitors">Ligand-based pharmacophore modeling; atom-based 3D-QSAR analysis and molecular docking studies of phosphoinositide-dependent kinase-1 inhibitors</a><div class="ds-related-work--metadata"><a class="js-wsj-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="251850954" href="https://independent.academia.edu/venkatareddygorla">venkata reddy gorla</a></div><p class="ds-related-work--metadata ds2-5-body-xs">Indian Journal of Pharmaceutical Sciences, 2012</p><p class="ds-related-work--abstract ds2-5-body-sm">Phosphoinositide-dependent kinase-1 plays a vital role in the PI3-kinase signaling pathway that regulates gene expression, cell cycle growth and proliferation. The common human cancers include lung, breast, blood and prostate possess over stimulation of the phosphoinositide-dependent kinase-1 signaling and making phosphoinositidedependent kinase-1 an interesting therapeutic target in oncology. A ligand-based pharmacophore and atom-based 3D-QSAR studies were carried out on a set of 82 inhibitors of PDK1. A six point pharmacophore with two hydrogen bond acceptors (A), three hydrogen bond donors (D) and one hydrophobic group (H) was obtained. The pharmacophore hypothesis yielded a 3D-QSAR model with good partial least square statistics results. The training set correlation is characterized by partial least square factors (R 2 = 0.9557, SD = 0.2334, F = 215.5, P = 1.407e-32). The test set correlation is characterized by partial least square factors (Q 2 ext = 0.7510, RMSE = 0.5225, Pearson-R =0.8676). The external validation indicated that our QSAR model possess high predictive power with good value of 0.99 and value of 0.88. The docking results show the binding orientations of these inhibitors at active site amino acid residues (Ala162, Thr222, Glu209 and Glu166) of phosphoinositide-dependent kinase-1 protein. The binding free energy interactions of protein-ligand complex have been calculated, which plays an important role in molecular recognition and drug design approach.</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"Ligand-based pharmacophore modeling; atom-based 3D-QSAR analysis and molecular docking studies of phosphoinositide-dependent kinase-1 inhibitors","attachmentId":101293030,"attachmentType":"pdf","work_url":"https://www.academia.edu/100480463/Ligand_based_pharmacophore_modeling_atom_based_3D_QSAR_analysis_and_molecular_docking_studies_of_phosphoinositide_dependent_kinase_1_inhibitors","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/100480463/Ligand_based_pharmacophore_modeling_atom_based_3D_QSAR_analysis_and_molecular_docking_studies_of_phosphoinositide_dependent_kinase_1_inhibitors"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div><div class="ds-related-work--container js-wsj-grid-card" data-collection-position="9" data-entity-id="124599761" data-sort-order="default"><a class="ds-related-work--title js-wsj-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/124599761/Structure_Based_Virtual_Screening_of_High_Affinity_ATP_Competitive_Inhibitors_Against_Human_Lemur_Tyrosine_Kinase_3_LMTK3_Domain_A_Novel_Therapeutic_Target_for_Breast_Cancer">Structure-Based Virtual Screening of High-Affinity ATP-Competitive Inhibitors Against Human Lemur Tyrosine Kinase-3 (LMTK3) Domain: A Novel Therapeutic Target for Breast Cancer</a><div class="ds-related-work--metadata"><a class="js-wsj-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="266966858" href="https://independent.academia.edu/HimakshiSarma4">Himakshi Sarma</a></div><p class="ds-related-work--metadata ds2-5-body-xs">Interdisciplinary Sciences: Computational Life Sciences, 2018</p><p class="ds-related-work--abstract ds2-5-body-sm">Human lemur tyrosine kinase-3 (LMTK3) is an oncogenic kinase known to regulate ER-α through phosphorylation and is considered to be a novel therapeutic target for breast cancer. In this work, we have studied the ATP-binding mechanism with LMTK3 domain and also carried out virtual screening on LMTK3 to identify lead compounds using Dock blaster server. The top scored compounds obtained from Dock blaster were then narrowed down further to six lead compounds (ZINC37996511, ZINC83363046, ZINC3745998, ZINC50456700, ZINC83351792 and ZINC83364581) based on high-binding affinity and non-bonding interactions with LMTK3 using Autodock 4.2 program. We found in comparison to ATP, the lead compounds bind relatively stronger to LMTK3. The relative binding free energy results from MM-PBSA/GBSA method further indicate the strong binding affinity of lead compounds over ATP to LMTK3 in the dynamic system. Further, potential of mean force (PMF) study for ATP and lead compounds with LMTK3 have been performed to explore the unbinding processes and the free energy barrier. From the PMF results, we observed that the lead compounds have higher dissociation energy barriers than the ATP. Our findings suggest that these lead compounds may compete with ATP, and could act as probable potential inhibitors for LMTK3.</p><div class="ds-related-work--ctas"><button class="ds2-5-text-link ds2-5-text-link--inline js-swp-download-button" data-signup-modal="{"location":"wsj-grid-card-download-pdf-modal","work_title":"Structure-Based Virtual Screening of High-Affinity ATP-Competitive Inhibitors Against Human Lemur Tyrosine Kinase-3 (LMTK3) Domain: A Novel Therapeutic Target for Breast Cancer","attachmentId":118795905,"attachmentType":"pdf","work_url":"https://www.academia.edu/124599761/Structure_Based_Virtual_Screening_of_High_Affinity_ATP_Competitive_Inhibitors_Against_Human_Lemur_Tyrosine_Kinase_3_LMTK3_Domain_A_Novel_Therapeutic_Target_for_Breast_Cancer","alternativeTracking":true}"><span class="material-symbols-outlined" style="font-size: 18px" translate="no">download</span><span class="ds2-5-text-link__content">Download free PDF</span></button><a class="ds2-5-text-link ds2-5-text-link--inline js-wsj-grid-card-view-pdf" href="https://www.academia.edu/124599761/Structure_Based_Virtual_Screening_of_High_Affinity_ATP_Competitive_Inhibitors_Against_Human_Lemur_Tyrosine_Kinase_3_LMTK3_Domain_A_Novel_Therapeutic_Target_for_Breast_Cancer"><span class="ds2-5-text-link__content">View PDF</span><span class="material-symbols-outlined" style="font-size: 18px" translate="no">chevron_right</span></a></div></div></div></div><div class="ds-sticky-ctas--wrapper js-loswp-sticky-ctas hidden"><div class="ds-sticky-ctas--grid-container"><div class="ds-sticky-ctas--container"><button class="ds2-5-button js-swp-download-button" data-signup-modal="{"location":"continue-reading-button--sticky-ctas","attachmentId":89716373,"attachmentType":"pdf","workUrl":null}">See full PDF</button><button class="ds2-5-button ds2-5-button--secondary js-swp-download-button" data-signup-modal="{"location":"download-pdf-button--sticky-ctas","attachmentId":89716373,"attachmentType":"pdf","workUrl":null}"><span class="material-symbols-outlined" style="font-size: 20px" translate="no">download</span>Download PDF</button></div></div></div><div class="ds-below-fold--grid-container"><div class="ds-work--container js-loswp-embedded-document"><div class="attachment_preview" data-attachment="Attachment_89716373" style="display: none"><div class="js-scribd-document-container"><div class="scribd--document-loading js-scribd-document-loader" style="display: block;"><img alt="Loading..." src="//a.academia-assets.com/images/loaders/paper-load.gif" /><p>Loading Preview</p></div></div><div style="text-align: center;"><div class="scribd--no-preview-alert js-preview-unavailable"><p>Sorry, preview is currently unavailable. You can download the paper by clicking the button above.</p></div></div></div></div><div class="ds-sidebar--container js-work-sidebar"><div class="ds-related-content--container"><h2 class="ds-related-content--heading">Related papers</h2><div class="ds-related-work--container js-related-work-sidebar-card" data-collection-position="0" data-entity-id="105365251" data-sort-order="default"><a class="ds-related-work--title js-related-work-grid-card-title ds2-5-body-md ds2-5-body-link" href="https://www.academia.edu/105365251/Computational_Design_of_Phosphatidylinositol_3_Kinase_Inhibitors">Computational Design of Phosphatidylinositol 3-Kinase Inhibitors</a><div class="ds-related-work--metadata"><a class="js-related-work-grid-card-author ds2-5-body-sm ds2-5-body-link" data-author-id="279373549" href="https://independent.academia.edu/IshaRani31">Isha Rani</a></div><p class="ds-related-work--metadata ds2-5-body-xs">ASSAY and Drug Development Technologies</p><div 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