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A molecular docking study of EGCG and theaflavin digallate with the druggable targets of SARS-CoV-2.


ABSTRACT:

Background

COVID-19 is an infectious disease caused by a novel positive-sense single-stranded RNA coronavirus called as SARS-CoV-2. This viral disease is known to infect the respiratory system, eventually leading to pneumonia. Crystallographic studies of the viral structure reveal its mechanism of infection as well as active binding sites and the druggable targets as scope for treatment of COVID-19.

Hypothesis

The role of tea polyphenols in prophylaxis and treatment of COVID-19 was established in this study.

Study design

Molecular docking interactions of tea polyphenols with some of the possible binding sites of SARS-CoV-2 were performed.

Materials and methods

From various studies on the SARS-CoV-2 reported in the literature, we chose possible drug targets (Chymotrypsin-like protease, RNA dependant RNA polymerase, Papain like protease, Spike RBD and ACE2 receptor with spike RBD) which are vital proteins. These receptors were docked against two tea polyphenols, Epigallocatechin gallate (EGCG) from green tea and Theaflavin digallate (TF3) from black tea. These polyphenols have been previously reviewed for their antiviral activities, especially against single-stranded RNA viruses. Two antiviral drugs, Remdesivir and Favipiravir were studied for comparative docking results.

Results

A comparative study of docking scores and the type of interactions of EGCG, TF3 with the possible targets of COVID-19 showed that the tea polyphenols had good docking scores with significant in-silico activity.

Conclusion

These results can provide a lead in exploring both the tea polyphenols in prophylaxis as well as treatment of COVID-19.

SUBMITTER: Mhatre S 

PROVIDER: S-EPMC7682485 | BioStudies | 2021-01-01

REPOSITORIES: biostudies

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