{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T23:46:44Z","timestamp":1773013604790,"version":"3.50.1"},"reference-count":62,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2025,1,7]],"date-time":"2025-01-07T00:00:00Z","timestamp":1736208000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,1,7]],"date-time":"2025-01-07T00:00:00Z","timestamp":1736208000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2025,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    This work aimed to evaluate the antiviral potential of compounds from Asian medicinal plants against SARS\u2010CoV\u20102's main protease and spike glycoprotein, identifying dual inhibitors from these plants that target both proteins through advanced virtual screening, molecular dynamics simulations, and pharmacophore analysis. An in\u2010house library of 335 antiviral natural products was prepared from the selected medicinal plants. Following the virtual screening of this library against the main protease and spike glycoprotein, top compounds were subjected to downstream analysis for evaluating druggability potential and toxicity analysis. Molecular dynamic simulations were performed to confirm the stability of interactions between the ligands and target proteins. Our analysis demonstrated 67 compounds as dual inhibitors. The six top dual inhibitors, namely\n                    <jats:italic>trans\u2010<\/jats:italic>\n                    delta\u2010viniferin,\n                    <jats:italic>trans\u2010<\/jats:italic>\n                    E\u2010viniferin, 3,4\u2010DHPEA\u2010EDA, oleuropein aglycone, lactucopicrin, and 11\u03b2,13\u2010dihydrolactucopicrin, exhibited superior docking scores and met drug\u2010likeness criteria, including Lipinski's rule, bioavailability, and favorable ADME and toxicity profiles.\n                    <jats:italic>Trans\u2010<\/jats:italic>\n                    delta\u2010viniferin and\n                    <jats:italic>trans\u2010<\/jats:italic>\n                    E\u2010viniferin, featuring a stilbene scaffold, emerged as the most promising candidates due to their stable interactions, minimal fluctuations, and consistent hydrogen bonding across SARS\u2010CoV\u20102's Mpro and S\u2010protein in MD simulations, while 3,4\u2010DHPEA\u2010EDA displayed comparatively less stability. All compounds demonstrated key pharmacophoric features and lacked mutagenicity or PAINS alerts, although lactucopicrin and 11\u03b2,13\u2010dihydrolactucopicrin showed risks for hepatotoxicity. Overall, the critical bonding and drug\u2010like features, biological activity spectra, and favorable medicinal characteristics predict their biological behavior in laboratory testing. Although additional experimental validations are necessary, our findings indicate that the three lead compounds\u2014namely,\n                    <jats:italic>trans\u2010<\/jats:italic>\n                    delta\u2010viniferin,\n                    <jats:italic>trans<\/jats:italic>\n                    \u2010E\u2010viniferin, and 3,4\u2010DHPEA\u2010EDA, isolated from traditional medicinal plants\u2014are promising novel dual inhibitors of two critical SARS\u2010CoV\u20102 proteins.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202402548","type":"journal-article","created":{"date-parts":[[2024,12,13]],"date-time":"2024-12-13T10:29:40Z","timestamp":1734085780000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Screening Asian Medicinal Plants for SARS\u2010CoV\u20102 Inhibitors: A Computational Approach"],"prefix":"10.1002","volume":"22","author":[{"given":"Hira","family":"Khalid","sequence":"first","affiliation":[{"name":"Department of Biochemistry Bahauddin Zakariya University  Multan, 66000 Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Iqra","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Department of Biochemistry Bahauddin Zakariya University  Multan, 66000 Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Asifa","family":"Sarfraz","sequence":"additional","affiliation":[{"name":"Department of Biochemistry Bahauddin Zakariya University  Multan, 66000 Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anwar","family":"Iqbal","sequence":"additional","affiliation":[{"name":"Department of Chemical Sciences University of Lakki Marwat  Khyber Pakhtunkhwa 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