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J Enzyme Inhib Med Chem 2017;32(1):1152\u20131158. doi:https:\/\/doi.org\/10.1080\/14756366.2017.1363744.","DOI":"10.1080\/14756366.2017.1363744"},{"issue":"44","key":"10.1016\/j.bmcl.2026.130664_bb0330","doi-asserted-by":"crossref","first-page":"12036","DOI":"10.1039\/D0SC04641H","article-title":"Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning","volume":"11","author":"Duy Nguyen","year":"2020","journal-title":"Chem Sci"},{"key":"10.1016\/j.bmcl.2026.130664_bb0335","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2021.108042","article-title":"Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease","volume":"110","author":"Macchiagodena","year":"2022","journal-title":"J Mol Graph Model"},{"issue":"12","key":"10.1016\/j.bmcl.2026.130664_bb0340","doi-asserted-by":"crossref","first-page":"1495","DOI":"10.1021\/tx025584s","article-title":"Correlations of nitrenium ion selectivities with quantitative mutagenicity and carcinogenicity of the corresponding amines","volume":"15","author":"Novak","year":"2002","journal-title":"Chem Res Toxicol"},{"issue":"6","key":"10.1016\/j.bmcl.2026.130664_bb0345","doi-asserted-by":"crossref","first-page":"446","DOI":"10.1093\/mutage\/4.6.446","article-title":"Mutagenic nitrenes\/nitrenium ions from azido-imidazoarenes and their structure\u2014activity relationships*","volume":"4","author":"Wild","year":"1989","journal-title":"Mutagenesis"}],"container-title":["Bioorganic &amp; Medicinal Chemistry Letters"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0960894X26001319?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0960894X26001319?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,5,14]],"date-time":"2026-05-14T20:14:17Z","timestamp":1778789657000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0960894X26001319"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8]]},"references-count":69,"alternative-id":["S0960894X26001319"],"URL":"https:\/\/doi.org\/10.1016\/j.bmcl.2026.130664","relation":{},"ISSN":["0960-894X"],"issn-type":[{"value":"0960-894X","type":"print"}],"subject":[],"published":{"date-parts":[[2026,8]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"SARS-CoV-2 main protease inhibition by natural compounds","name":"articletitle","label":"Article Title"},{"value":"Bioorganic & Medicinal Chemistry Letters","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bmcl.2026.130664","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. 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