Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease.

ABSTRACT: Although vaccine development is being undertaken at a breakneck speed, there is currently no effective antiviral drug for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causing COVID-19. Therefore, the present study aims to explore the possibilities offered by naturally available and abundant flavonoid compounds, as a prospective antiviral drug to combat the virus. A library of 44 citrus flavonoids was screened against the highly conserved Main Protease (M^pro) of SARS-CoV-2 using molecular docking. The compounds which showed better CDocker energy than the co-crystal inhibitor of M^pro were further revalidated by flexible docking within the active site; followed by assessment of drug likeness and toxicity parameters. The non-toxic compounds were further su

SUBMITTER: Gogoi N 

PROVIDER: S-EPMC7685905 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature