Analyzing Phytocompounds, Antioxidants, and In-Silico Molecular Docking of Plant-Derived Potential Andrographis paniculata Inhibitory Action to Managed Beta Thalassemia

<!DOCTYPE html> <html lang="en" xml:lang="en"> <head> <meta charset="utf-8"> <meta name="viewport" content="width=device-width, initial-scale=1.0"> <title> Analyzing Phytocompounds, Antioxidants, and In-Silico Molecular Docking of Plant-Derived Potential Andrographis paniculata Inhibitory Action to Managed Beta Thalassemia | Medinformatics </title> <link rel="icon" href="https://ojs.bonviewpress.com/public/journals/12/favicon_en_US.png"> <meta name="generator" content="Open Journal Systems 3.4.0.7"> <meta name="gs_meta_revision" content="1.1"/> <meta name="citation_journal_title" content="Medinformatics"/> <meta name="citation_journal_abbrev" content="MEDIN"/> <meta name="citation_issn" content="3029-1321"/> <meta name="citation_author" content="Soumya Khare"/> <meta name="citation_author_institution" content="Department of Biotechnology, Raipur Institute of Technology and Chhattisgarh Swami Vivekanand Technical University, India"/> <meta name="citation_author" content="Tanushree Chatterjee"/> <meta name="citation_author_institution" content="Department of Biotechnology, Raipur Institute of Technology, India"/> <meta name="citation_author" content="Shailendra Gupta "/> <meta name="citation_author_institution" content="Department of Systems Biology and Bioinformatics, University of Rostock, Germany"/> <meta name="citation_author" content="Ashish Patel"/> <meta name="citation_author_institution" content="Chhattisgarh Swami Vivekanand Technical University, India"/> <meta name="citation_title" content="Analyzing Phytocompounds, Antioxidants, and In-Silico Molecular Docking of Plant-Derived Potential Andrographis paniculata Inhibitory Action to Managed Beta Thalassemia"/> <meta name="citation_language" content="en"/> <meta name="citation_date" content="2024/02/02"/> <meta name="citation_volume" content="1"/> <meta name="citation_issue" content="3"/> <meta name="citation_firstpage" content="122"/> <meta name="citation_lastpage" content="130"/> <meta name="citation_doi" content="10.47852/bonviewMEDIN42021979"/> <meta name="citation_abstract_html_url" content="https://ojs.bonviewpress.com/index.php/MEDIN/article/view/1979"/> <meta name="citation_abstract" xml:lang="en" content="It has long been known that medicinal plants are vital to human health and have been used for therapeutic purposes since the beginning of civilization. The goal of this study is to evaluate the scientific data supporting the use of the herbal remedy Andrographis paniculata in the management of beta thalassemia. Phytocompounds, one of the bases of traditional use, were assessed both qualitatively and quantitatively in five different extracts with varying solvent properties (methanol, chloroform, hexane, ethyl acetate, and aqueous), providing the fundamental explanation for the therapeutic relevance of this plant. The presence of flavonoids, phenols, tannins, saponins, and alkaloids in plant extracts was assessed. It was shown that ethanol extract had the highest concentration of phytocompounds among the various extracts, while chloroform extract had the lowest concentration. The plant's antioxidant activity was also assessed, and the results showed that the methanolic extract has potential antioxidant activity, as shown by the DPPH's lowest half-inhibitory concentration (IC50) values. To further evaluate the phytocompounds for their in-silico study, molecular docking techniques were employed. These phytocompounds (DL-alphatocopherol, 3,19-O-diacetylanhdroandrographolide, and 14-acetylandrographolide) to the fetal hemoglobin target protein PDBID:4MQJ were also found to have interactions with significantly minimum binding energies of −12.52 kcal/mol, −11.22 kcal/mol, and −11.08 kcal/mol, where DL-alphatocopherol was found to have the highest binding affinity (−12.524 kcal/mol) and interaction with the active site HIS97. The SwissADME was used to assess the drug-likeness and ADMET characteristics of phytocompounds derived from Andrographis paniculata. Based on chemical characteristics, drug-likeness score, and ADMET model, the present study selected and screened the phytocompounds DL-alphatocopherol, 3,19-O-diacetylanhdroandrographolide, and 14-acetylandrographolide, which are expected to have better drug-like features with improved toxicity profiles. Therefore, it makes sense to send the compounds reported in this work to an in-vivo analysis of therapeutic applicability due to their significant biological features. Received: 31 October 2023 | Revised: 13 January 2024 | Accepted: 26 January 2024 Conflicts of Interest The authors declare that they have no conflicts of interest to this work. Data Availability Statement The data in the manuscript are generated by Using AUTODOCK 4.0 for computational analysis. AutoDock 4 (http://autodock.scripps.edu) was utilised for the docking research. The binding mode and interaction of PDBID: 4MQJ with AutoDock 4.0. The operating system used for the investigation of phytocompounds was Windows 10 Home Single Language 64-bit, powered by an Intel ® Core TM i5-6200U CPU running at 2.30 GHz."/> <meta name="citation_keywords" xml:lang="en" content="beta thalassemia"/> <meta name="citation_keywords" xml:lang="en" content="Andrographis paniculata"/> <meta name="citation_keywords" xml:lang="en" content="phytocompounds"/> <meta name="citation_keywords" xml:lang="en" content="fetal hemoglobin"/> <meta name="citation_keywords" xml:lang="en" content="molecular docking"/> <meta name="citation_pdf_url" content="https://ojs.bonviewpress.com/index.php/MEDIN/article/download/1979/815"/> <link rel="schema.DC" href="http://purl.org/dc/elements/1.1/" /> <meta name="DC.Creator.PersonalName" content="Soumya Khare"/> <meta name="DC.Creator.PersonalName" content="Tanushree Chatterjee"/> <meta name="DC.Creator.PersonalName" content="Shailendra Gupta "/> <meta name="DC.Creator.PersonalName" content="Ashish Patel"/> <meta name="DC.Date.created" scheme="ISO8601" content="2024-02-02"/> <meta name="DC.Date.dateSubmitted" scheme="ISO8601" content="2023-10-31"/> <meta name="DC.Date.issued" scheme="ISO8601" content="2024-08-23"/> <meta name="DC.Date.modified" scheme="ISO8601" content="2024-08-23"/> <meta name="DC.Description" xml:lang="en" content="It has long been known that medicinal plants are vital to human health and have been used for therapeutic purposes since the beginning of civilization. The goal of this study is to evaluate the scientific data supporting the use of the herbal remedy Andrographis paniculata in the management of beta thalassemia. Phytocompounds, one of the bases of traditional use, were assessed both qualitatively and quantitatively in five different extracts with varying solvent properties (methanol, chloroform, hexane, ethyl acetate, and aqueous), providing the fundamental explanation for the therapeutic relevance of this plant. The presence of flavonoids, phenols, tannins, saponins, and alkaloids in plant extracts was assessed. It was shown that ethanol extract had the highest concentration of phytocompounds among the various extracts, while chloroform extract had the lowest concentration. The plant's antioxidant activity was also assessed, and the results showed that the methanolic extract has potential antioxidant activity, as shown by the DPPH's lowest half-inhibitory concentration (IC50) values. To further evaluate the phytocompounds for their in-silico study, molecular docking techniques were employed. These phytocompounds (DL-alphatocopherol, 3,19-O-diacetylanhdroandrographolide, and 14-acetylandrographolide) to the fetal hemoglobin target protein PDBID:4MQJ were also found to have interactions with significantly minimum binding energies of −12.52 kcal/mol, −11.22 kcal/mol, and −11.08 kcal/mol, where DL-alphatocopherol was found to have the highest binding affinity (−12.524 kcal/mol) and interaction with the active site HIS97. The SwissADME was used to assess the drug-likeness and ADMET characteristics of phytocompounds derived from Andrographis paniculata. Based on chemical characteristics, drug-likeness score, and ADMET model, the present study selected and screened the phytocompounds DL-alphatocopherol, 3,19-O-diacetylanhdroandrographolide, and 14-acetylandrographolide, which are expected to have better drug-like features with improved toxicity profiles. Therefore, it makes sense to send the compounds reported in this work to an in-vivo analysis of therapeutic applicability due to their significant biological features. Received: 31 October 2023 | Revised: 13 January 2024 | Accepted: 26 January 2024 Conflicts of Interest The authors declare that they have no conflicts of interest to this work. Data Availability Statement The data in the manuscript are generated by Using AUTODOCK 4.0 for computational analysis. AutoDock 4 (http://autodock.scripps.edu) was utilised for the docking research. The binding mode and interaction of PDBID: 4MQJ with AutoDock 4.0. The operating system used for the investigation of phytocompounds was Windows 10 Home Single Language 64-bit, powered by an Intel ® Core TM i5-6200U CPU running at 2.30 GHz."/> <meta name="DC.Format" scheme="IMT" content="application/pdf"/> <meta name="DC.Identifier" content="1979"/> <meta name="DC.Identifier.pageNumber" content="122–130"/> <meta name="DC.Identifier.DOI" content="10.47852/bonviewMEDIN42021979"/> <meta name="DC.Identifier.URI" content="https://ojs.bonviewpress.com/index.php/MEDIN/article/view/1979"/> <meta name="DC.Language" scheme="ISO639-1" content="en"/> <meta name="DC.Rights" content="Copyright (c) 2024 Authors"/> <meta name="DC.Rights" content="https://creativecommons.org/licenses/by/4.0"/> <meta name="DC.Source" content="Medinformatics"/> <meta name="DC.Source.ISSN" content="3029-1321"/> <meta name="DC.Source.Issue" content="3"/> <meta name="DC.Source.Volume" content="1"/> <meta name="DC.Source.URI" content="https://ojs.bonviewpress.com/index.php/MEDIN"/> <meta 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<nav class="cmp_breadcrumbs" role="navigation" aria-label="You are here:"> <ol> <li> <a href="https://ojs.bonviewpress.com/index.php/MEDIN/index"> Home </a> <span class="separator">/</span> </li> <li> <a href="https://ojs.bonviewpress.com/index.php/MEDIN/issue/archive"> Archives </a> <span class="separator">/</span> </li> <li> <a href="https://ojs.bonviewpress.com/index.php/MEDIN/issue/view/92"> Vol. 1 No. 3 (2024) </a> <span class="separator">/</span> </li> <li class="current" aria-current="page"> <span aria-current="page"> Research Articles </span> </li> </ol> </nav> <article class="obj_article_details"> <h1 class="page_title"> Analyzing Phytocompounds, Antioxidants, and In-Silico Molecular Docking of Plant-Derived Potential Andrographis paniculata Inhibitory Action to Managed Beta Thalassemia </h1> <div class="row"> <div class="main_entry"> <section class="item authors"> <h2 class="pkp_screen_reader">Authors</h2> <ul class="authors"> <li> <span class="name"> Soumya Khare </span> <span class="affiliation"> Department of Biotechnology, Raipur Institute of Technology and Chhattisgarh Swami Vivekanand Technical University, India </span> <span class="orcid"> <svg class="orcid_icon" viewBox="0 0 256 256" aria-hidden="true"> <style type="text/css"> .st0{fill:#A6CE39;} .st1{fill:#FFFFFF;} </style> <path class="st0" d="M256,128c0,70.7-57.3,128-128,128C57.3,256,0,198.7,0,128C0,57.3,57.3,0,128,0C198.7,0,256,57.3,256,128z"/> <g> <path class="st1" d="M86.3,186.2H70.9V79.1h15.4v48.4V186.2z"/> <path class="st1" d="M108.9,79.1h41.6c39.6,0,57,28.3,57,53.6c0,27.5-21.5,53.6-56.8,53.6h-41.8V79.1z M124.3,172.4h24.5 c34.9,0,42.9-26.5,42.9-39.7c0-21.5-13.7-39.7-43.7-39.7h-23.7V172.4z"/> <path class="st1" d="M88.7,56.8c0,5.5-4.5,10.1-10.1,10.1c-5.6,0-10.1-4.6-10.1-10.1c0-5.6,4.5-10.1,10.1-10.1 C84.2,46.7,88.7,51.3,88.7,56.8z"/> </g> </svg> <a href="https://orcid.org/0009-0004-1026-4293" target="_blank"> https://orcid.org/0009-0004-1026-4293 </a> </span> </li> <li> <span class="name"> Tanushree Chatterjee </span> <span class="affiliation"> Department of Biotechnology, Raipur Institute of Technology, India </span> </li> <li> <span class="name"> Shailendra Gupta </span> <span class="affiliation"> Department of Systems Biology and Bioinformatics, University of Rostock, Germany </span> </li> <li> <span class="name"> Ashish Patel </span> <span class="affiliation"> Chhattisgarh Swami Vivekanand Technical University, India </span> </li> </ul> </section> <section class="item doi"> <h2 class="label"> DOI: </h2> <span class="value"> <a href="https://doi.org/10.47852/bonviewMEDIN42021979"> https://doi.org/10.47852/bonviewMEDIN42021979 </a> </span> </section> <section class="item keywords"> <h2 class="label"> Keywords: </h2> <span class="value"> beta thalassemia, Andrographis paniculata, phytocompounds, fetal hemoglobin, molecular docking </span> </section> <section class="item abstract"> <h2 class="label">Abstract</h2> <p>It has long been known that medicinal plants are vital to human health and have been used for therapeutic purposes since the beginning of civilization. The goal of this study is to evaluate the scientific data supporting the use of the herbal remedy <em>Andrographis paniculata</em> in the management of beta thalassemia. Phytocompounds, one of the bases of traditional use, were assessed both qualitatively and quantitatively in five different extracts with varying solvent properties (methanol, chloroform, hexane, ethyl acetate, and aqueous), providing the fundamental explanation for the therapeutic relevance of this plant. The presence of flavonoids, phenols, tannins, saponins, and alkaloids in plant extracts was assessed. It was shown that ethanol extract had the highest concentration of phytocompounds among the various extracts, while chloroform extract had the lowest concentration. The plant's antioxidant activity was also assessed, and the results showed that the methanolic extract has potential antioxidant activity, as shown by the DPPH's lowest half-inhibitory concentration (IC50) values. To further evaluate the phytocompounds for their in-silico study, molecular docking techniques were employed. These phytocompounds (DL-alphatocopherol, 3,19-O-diacetylanhdroandrographolide, and 14-acetylandrographolide) to the fetal hemoglobin target protein PDBID:4MQJ were also found to have interactions with significantly minimum binding energies of −12.52 kcal/mol, −11.22 kcal/mol, and −11.08 kcal/mol, where DL-alphatocopherol was found to have the highest binding affinity (−12.524 kcal/mol) and interaction with the active site HIS97. The SwissADME was used to assess the drug-likeness and ADMET characteristics of phytocompounds derived from <em>Andrographis paniculata</em>. Based on chemical characteristics, drug-likeness score, and ADMET model, the present study selected and screened the phytocompounds DL-alphatocopherol, 3,19-O-diacetylanhdroandrographolide, and 14-acetylandrographolide, which are expected to have better drug-like features with improved toxicity profiles. Therefore, it makes sense to send the compounds reported in this work to an in-vivo analysis of therapeutic applicability due to their significant biological features.</p> <p> </p> <p><strong>Received:</strong> 31 October 2023 <strong>| Revised:</strong> 13 January 2024 <strong>| Accepted:</strong> 26 January 2024</p> <p> </p> <p><strong>Conflicts of Interest</strong></p> <p>The authors declare that they have no conflicts of interest to this work.</p> <p> </p> <p><strong>Data Availability Statement</strong></p> <p>The data in the manuscript are generated by Using AUTODOCK 4.0 for computational analysis. AutoDock 4 (<a href="http://autodock.scripps.edu">http://autodock.scripps.edu</a>) was utilised for the docking research. The binding mode and interaction of PDBID: 4MQJ with AutoDock 4.0. The operating system used for the investigation of phytocompounds was Windows 10 Home Single Language 64-bit, powered by an Intel ® Core TM i5-6200U CPU running at 2.30 GHz.</p> </section> <br /><div class="separator"></div><div class="item abstract" id="trendmd-suggestions"></div><script defer src='//js.trendmd.com/trendmd.min.js' data-trendmdconfig='{"website_id":"89271", "element":"#trendmd-suggestions"}'></script> </div> <div class="entry_details"> <div class="item cover_image"> <div class="sub_item"> <a href="https://ojs.bonviewpress.com/index.php/MEDIN/issue/view/92"> <img src="https://ojs.bonviewpress.com/public/journals/12/cover_issue_92_en_US.png" alt=""> </a> </div> </div> <div class="item galleys"> <h2 class="pkp_screen_reader"> Downloads </h2> <ul class="value galleys_links"> <li> <a class="obj_galley_link pdf" href="https://ojs.bonviewpress.com/index.php/MEDIN/article/view/1979/815"> PDF </a> </li> </ul> </div> <div class="item published"> <section class="sub_item"> <h2 class="label"> Published </h2> <div class="value"> <span>2024-02-02</span> </div> </section> </div> <div class="item issue"> <section class="sub_item"> <h2 class="label"> Issue </h2> <div class="value"> <a class="title" href="https://ojs.bonviewpress.com/index.php/MEDIN/issue/view/92"> Vol. 1 No. 3 (2024) </a> </div> </section> <section class="sub_item"> <h2 class="label"> Section </h2> <div class="value"> Research Articles </div> </section> </div> <div class="item copyright"> <h2 class="label"> License </h2> <p>Copyright (c) 2024 Authors</p> <a rel="license" href="https://creativecommons.org/licenses/by/4.0/"><img alt="Creative Commons License" src="//i.creativecommons.org/l/by/4.0/88x31.png" /></a><p>This work is licensed under a <a rel="license" href="https://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0 International License</a>.</p> </div> <div class="item citation"> <section class="sub_item citation_display"> <h2 class="label"> How to Cite </h2> <div class="value"> <div id="citationOutput" role="region" aria-live="polite"> <div class="csl-bib-body"> <div class="csl-entry">Analyzing Phytocompounds, Antioxidants, and In-Silico Molecular Docking of Plant-Derived Potential Andrographis paniculata Inhibitory Action to Managed Beta Thalassemia. 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