{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,6]],"date-time":"2026-03-06T04:52:21Z","timestamp":1772772741447,"version":"3.50.1"},"reference-count":47,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2023,1,19]],"date-time":"2023-01-19T00:00:00Z","timestamp":1674086400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001407","name":"Department of Biotechnology, Ministry of Science and Technology, India","doi-asserted-by":"publisher","award":["BT\/PR40161\/BTIS\/137\/32\/2021"],"award-info":[{"award-number":["BT\/PR40161\/BTIS\/137\/32\/2021"]}],"id":[{"id":"10.13039\/501100001407","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp; Biodiversity"],"published-print":{"date-parts":[[2023,2]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Coronavirus disease\u201019 (COVID\u201019) is caused by severe acute respiratory syndrome coronavirus \u20102 (SARS\u2010CoV\u20102) and is responsible for a higher degree of morbidity and mortality worldwide. There is a smaller number of approved therapeutics available to target the SARS\u2010CoV\u20102 virus, and the virus is evolving at a fast pace. So, there is a continuous need for new therapeutics to combat COVID\u201019. The main protease (M\n                    <jats:sup>pro<\/jats:sup>\n                    ) enzyme of SARS\u2010CoV\u20102 is essential for replication and transcription of the viral genome, thus could be a potent target for the treatment of COVID\u201019. In the present study, we performed an\n                    <jats:italic>in\u2010silico<\/jats:italic>\n                    screening analysis of 400 diverse bioactive inhibitors with proven antibacterial and antiviral properties against M\n                    <jats:sup>pro<\/jats:sup>\n                    drug target. Ten compounds showed a higher binding affinity for M\n                    <jats:sup>pro<\/jats:sup>\n                    than the reference compound (N3), with desired physicochemical properties. Furthermore, in\u2010depth docking and superimposition revealed that three compounds (MMV1782211, MMV1782220, and MMV1578574) are actively interacting with the catalytic domain of M\n                    <jats:sup>pro<\/jats:sup>\n                    . In addition, the molecular dynamics simulation study showed a solid and stable interaction of MMV178221\u2010M\n                    <jats:sup>pro<\/jats:sup>\n                    complex compared to the other two molecules (MMV1782220, and MMV1578574). In line with this observation, MM\/PBSA free energy calculation also demonstrated the highest binding free energy of \u2212115.8\u2005kJ\/mol for MMV178221\u2010M\n                    <jats:sup>pro<\/jats:sup>\n                    compound. In conclusion, the present\n                    <jats:italic>in silico<\/jats:italic>\n                    analysis revealed MMV1782211 as a possible and potent molecule to target the M\n                    <jats:sup>pro<\/jats:sup>\n                    and must be explored\n                    <jats:italic>in\u2005vitro<\/jats:italic>\n                    and\n                    <jats:italic>in\u2005vivo<\/jats:italic>\n                    to combat the COVID\u201019.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202200600","type":"journal-article","created":{"date-parts":[[2023,1,4]],"date-time":"2023-01-04T00:59:25Z","timestamp":1672793965000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["A Drug Repurposing Approach to Identify Therapeutics by Screening Pathogen Box Exploiting SARS\u2010CoV\u20102 Main Protease"],"prefix":"10.1002","volume":"20","author":[{"given":"Rashmi","family":"Tyagi","sequence":"first","affiliation":[{"name":"Center for Drug Design Discovery and Development (C4D) SRM University  Delhi-NCR Sonepat 131 029 Haryana India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anubrat","family":"Paul","sequence":"additional","affiliation":[{"name":"Center for Drug Design Discovery and Development (C4D) SRM University  Delhi-NCR Sonepat 131 029 Haryana India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"V. Samuel","family":"Raj","sequence":"additional","affiliation":[{"name":"Center for Drug Design Discovery and Development (C4D) SRM University  Delhi-NCR Sonepat 131 029 Haryana India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Krishna Kumar","family":"Ojha","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics Central University of South Bihar  Gaya 824 236 Bihar India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9411-3863","authenticated-orcid":false,"given":"Sunil","family":"Kumar","sequence":"additional","affiliation":[{"name":"ICAR-Indian Agriculture Statistical Research Institute  New Delhi India 110012"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aditya K","family":"Panda","sequence":"additional","affiliation":[{"name":"Department of Biosciences and Bioinformatics Khallikote University  Berhampur 761008 Odisha India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anurag","family":"Chaurasia","sequence":"additional","affiliation":[{"name":"ICAR-Indian Institute of Vegetable Research  Varanasi 221305, UP India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3219-0171","authenticated-orcid":false,"given":"Manoj Kumar","family":"Yadav","sequence":"additional","affiliation":[{"name":"Center for Drug Design Discovery and Development (C4D) SRM University  Delhi-NCR Sonepat 131 029 Haryana India"},{"name":"Department of Biomedical Engineering SRM University Delhi-NCR  Rajiv Gandhi Education City, Sonepat 131 029 Haryana India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2023,1,19]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1080\/22221751.2020.1719902"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(20)30154-9"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(20)30211-7"},{"key":"e_1_2_9_4_1","first-page":"157","article-title":"\u2018WHO Declares COVID-19 a Pandemic\u2019","volume":"91","author":"Cucinotta D.","year":"2020","journal-title":"Acta. 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