Docking of helicase, main protease, papain-like protease, and RNA-dependent RNA polymerase of SARS-CoV-2 by theaflavin-3-gallate

Polyphenol phytochemicals have obtained huge attention owing to their numerous therapeutic applications. Green, oolong, and black teas are the main sources of abundant polyphenols. Theaflavins are a large group of polyphenols isolated from oolong and black tea. Theaflavins have shown various therapeutic advantages, specifically antimicrobial activity. Hear, the antiviral effect of theaflavin-3-gallate as one the main theaflavins against severe acute respiratory syndrome coronavirus 2 (SARS‑CoV‑2) has been investigated by molecular docking study. This study exhibited the best binding affinity for the interaction of the theaflavin-3-gallate ligand with SARS-CoV-2 helicase NSP13 with a Vina score of -10.3 kcal/mol compared with theaflavin-3-gallate and spike protein S1 complex with a lowest binding affinity of -8.2 kcal/mol. For a better understanding of the antiviral activity of theaflavin-3-gallate compound, experimental in vitro and in vivo studies about other bioactive compounds and drugs are needed.