{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T23:40:16Z","timestamp":1773013216981,"version":"3.50.1"},"reference-count":65,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2025,7,25]],"date-time":"2025-07-25T00:00:00Z","timestamp":1753401600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,7,25]],"date-time":"2025-07-25T00:00:00Z","timestamp":1753401600000},"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":[[2025,11]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    This study focused on in silico investigation of SARS\u2010CoV\u20102 Mpro inhibitors screened from 6663 quercetin similar compounds. Two promising compounds, blumeatin B (L\n                    <jats:sub>1<\/jats:sub>\n                    ) and 3,5\u2010dihydroxy\u20107,3\u2032,4\u2032,5\u2032\u2010tetramethoxyflavone (L\n                    <jats:sub>2<\/jats:sub>\n                    ), were identified through machine learning based virtual screening and similarity analysis. They underwent molecular docking with Mpro and demonstrated strong interactions, with docking scores of \u22128.02 and \u22127.21\u00a0kcal\/mol, respectively. Various parameters (RMSD, RMSF, Rg, SASA, and the number of hydrogen bonds) observed during 200\u00a0ns molecular dynamics (MD) simulation confirmed their stability. Principal component analysis (PCA) and dynamical cross\u2010correlation matrix (DCCM) revealed minimal conformational changes and strongly correlated motions in the protein. End\u2010state MM\/GBSA free energy calculations for L\n                    <jats:sub>1<\/jats:sub>\n                    and L\n                    <jats:sub>2<\/jats:sub>\n                    with Mpro were \u221222.86 and \u221219.89\u00a0kcal\/mol. Density functional theory (DFT) studies at the B3LYP\/6\u2010311++G (d,p) level showed their polar nature, with electrophilicity index values exceeding 1.5\u00a0eV. The HOMO\u2013LUMO energy gaps of L\n                    <jats:sub>1<\/jats:sub>\n                    and L\n                    <jats:sub>2<\/jats:sub>\n                    were 4.04 and 3.57\u00a0eV, aligning with the DOS spectra. Based on results from virtual screening, ADMET parameters, docking scores, hydrophobic interactions, hydrogen bonding, MD simulation, end\u2010state free energy calculations, and DFT findings, L\n                    <jats:sub>1<\/jats:sub>\n                    and L\n                    <jats:sub>2<\/jats:sub>\n                    could be considered as promising SARS\u2010CoV\u20102 Mpro inhibitors, requiring further experimental validation.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202501485","type":"journal-article","created":{"date-parts":[[2025,7,25]],"date-time":"2025-07-25T18:39:16Z","timestamp":1753468756000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Inhibition Potential of Quercetin Similar Compounds to SARS\u2010CoV\u20102 Main Protease by High\u2010Throughput Virtual Screening, Molecular Simulations, ADMET Analysis, and DFT 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