{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T05:15:28Z","timestamp":1784783728842,"version":"3.55.0"},"reference-count":76,"publisher":"Oxford University Press (OUP)","issue":"2","license":[{"start":{"date-parts":[[2021,1,7]],"date-time":"2021-01-07T00:00:00Z","timestamp":1609977600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2021,3,22]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is a dreaded pandemic in lack of specific therapeutic agent. SARS-CoV-2 Mpro, an essential factor in viral pathogenesis, is recognized as a prospective therapeutic target in drug discovery against SARS-CoV-2. To tackle this pandemic, Food and Drug Administration-approved drugs are being screened against SARS-CoV-2 Mpro via in silico and in vitro methods to detect the best conceivable drug candidates. However, identification of natural compounds with anti-SARS-CoV-2 Mpro potential have been recommended as rapid and effective alternative for anti-SARS-CoV-2 therapeutic development. Thereof, a total of 653 natural compounds were identified against SARS-CoV-2 Mpro from NP-lib database at MTi-OpenScreen webserver using virtual screening approach. Subsequently, top four potential compounds, i.e. 2,3-Dihydroamentoflavone (ZINC000043552589), Podocarpusflavon-B (ZINC000003594862), Rutin (ZINC000003947429) and Quercimeritrin 6\u201d-O-L-arabinopyranoside (ZINC000070691536), and co-crystallized N3 inhibitor as reference ligand were considered for stringent molecular docking after geometry optimization by DFT method. Each compound exhibited substantial docking energy &amp;gt;\u221212\u00a0kcal\/mol and molecular contacts with essential residues, including catalytic dyad (His41 and Cys145) and substrate binding residues, in the active pocket of SARS-CoV-2 Mpro against N3 inhibitor. The screened compounds were further scrutinized via absorption, distribution, metabolism, and excretion - toxicity (ADMET), quantum chemical calculations, combinatorial molecular simulations and hybrid QM\/MM approaches. Convincingly, collected results support the potent compounds for druglikeness and strong binding affinity with the catalytic pocket of SARS-CoV-2 Mpro. Hence, selected compounds are advocated as potential inhibitors of SARS-CoV-2 Mpro and can be utilized in drug development against SARS-CoV-2 infection.<\/jats:p>","DOI":"10.1093\/bib\/bbaa382","type":"journal-article","created":{"date-parts":[[2020,11,27]],"date-time":"2020-11-27T12:13:15Z","timestamp":1606479195000},"page":"1361-1377","source":"Crossref","is-referenced-by-count":197,"title":["Exploration of natural compounds with anti-SARS-CoV-2 activity<i>via<\/i>inhibition of SARS-CoV-2 Mpro"],"prefix":"10.1093","volume":"22","author":[{"given":"Shiv","family":"Bharadwaj","sequence":"first","affiliation":[{"name":"Department of Biotechnology, Institute of Biotechnology, College of Life and Applied Sciences, Yeungnam University, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amit","family":"Dubey","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, University of Allahabad, Prayagraj, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Umesh","family":"Yadava","sequence":"additional","affiliation":[{"name":"Department of Physics, Deen Dayal Upadhyay Gorakhpur University, Gorakhpur, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sarad Kumar","family":"Mishra","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, D.D.U. 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