Theaflavin 3-gallate inhibits the main protease (M^pro) of SARS-CoV-2 and reduces its count in vitro.

ABSTRACT: The main protease (M^pro) of SARS-CoV-2 has been recognized as an attractive drug target because of its central role in viral replication. Our previous preliminary molecular docking studies showed that theaflavin 3-gallate (a natural bioactive molecule derived from theaflavin and found in high abundance in black tea) exhibited better docking scores than repurposed drugs (Atazanavir, Darunavir, Lopinavir). In this study, conventional and steered MD-simulations analyses revealed stronger interactions of theaflavin 3-gallate with the active site residues of M^pro than theaflavin and a standard molecule GC373 (a known inhibitor of M^pro and novel broad-spectrum anti-viral agent). Theaflavin 3-gallate inhibited M^pro protein of SARS-CoV-2 with an IC₅

SUBMITTER: Chauhan M 

PROVIDER: S-EPMC9338964 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature