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Theaflavin 3-gallate inhibits the main protease (Mpro) of SARS-CoV-2 and reduces its count in vitro
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Abstract
Main protease (Mpro) of SARS-CoV-2 is crucial for its replication/infection and has been recognized as an attractive drug target. In this study, we identified theaflavin 3-gallate as an inhibitor of Mpro protein of SARS-CoV-2 with IC50 value of 18.48 ± 1.29 µM. Compared to theaflavin, theaflavin 3-gallate exhibited superior antiviral activity and at a concentration of 200 µM reduced the viral count by 75% (viral particles reduced from 106.7 to 106.1). Time-dependent analyses of conventional and steered MD-simulations revealed stronger interactions of theaflavin 3-gallate with the active site residues of Mpro than the standard molecule GC373 and theaflavin. Taken together, our findings suggest that theaflavin 3-gallate can be developed into a potential lead molecule against SARS-CoV-2.
Title: Theaflavin 3-gallate inhibits the main protease (Mpro) of SARS-CoV-2 and reduces its count in vitro
Description:
Abstract
Main protease (Mpro) of SARS-CoV-2 is crucial for its replication/infection and has been recognized as an attractive drug target.
In this study, we identified theaflavin 3-gallate as an inhibitor of Mpro protein of SARS-CoV-2 with IC50 value of 18.
48 ± 1.
29 µM.
Compared to theaflavin, theaflavin 3-gallate exhibited superior antiviral activity and at a concentration of 200 µM reduced the viral count by 75% (viral particles reduced from 106.
7 to 106.
1).
Time-dependent analyses of conventional and steered MD-simulations revealed stronger interactions of theaflavin 3-gallate with the active site residues of Mpro than the standard molecule GC373 and theaflavin.
Taken together, our findings suggest that theaflavin 3-gallate can be developed into a potential lead molecule against SARS-CoV-2.
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