Docking of helicase, main protease, papain-like protease, and RNA-dependent RNA polymerase of SARS-CoV-۲ by theaflavin-۳-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-۳-gallate as one the main theaflavins against severe acute respiratory syndrome coronavirus ۲ (SARS‑CoV‑۲) has been investigated by molecular docking study. This study exhibited the best binding affinity for the interaction of the theaflavin-۳-gallate ligand with SARS-CoV-۲ helicase NSP۱۳ with a Vina score of -۱۰.۳ kcal/mol compared with theaflavin-۳-gallate and spike protein S۱ complex with a lowest binding affinity of -۸.۲ kcal/mol. For a better understanding of the antiviral activity of theaflavin-۳-gallate compound, experimental in vitro and in vivo studies about other bioactive compounds and drugs are needed.

Keywords:

theaflavins , polyphenols , Theaflavin-۳-gallate , Oolong tea , Black tea , Helicase NSP۱۳