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Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro.
Alamri MA, Tahir Ul Qamar M, Mirza MU, Bhadane R, Alqahtani SM, Muneer I, Froeyen M, Salo-Ahen OMH. Alamri MA, et al. Among authors: bhadane r. J Biomol Struct Dyn. 2021 Aug;39(13):4936-4948. doi: 10.1080/07391102.2020.1782768. Epub 2020 Jun 24. J Biomol Struct Dyn. 2021. PMID: 32579061 Free PMC article.