Document Type : Original Article
Department of chemistry, college of education, university of Alqadisiya, iraq
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.
- The best binding affinity was indicated for the interaction of theaflavin-3-gallate ligand towards helicase receptor than to theaflavin-3-gallate and spike protein S1 receptor with the lowest binding affinity.
- Molecular docking studies and the repurposing of approved compounds can cost-effectively accelerate this process.
- Future investigations about antiviral activity of theaflavin-3-gallate should be focused on experimental in vitro and in vivo