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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-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Publications

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

Mhatre Susmit S Naik Shivraj S Patravale Vandana V

Computers in biology and medicine 20201123

<h4>Background</h4>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.<h4>Hypothesis</h4>The role of tea polyphenols in prophylaxis and treatment of COVID-19 wa ...[more]

PMID: 33302163

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Project description:Introduction Theaflavins belong to the class of polyphenols that are predominantly found in black tea. The major derivatives of theaflavins found in black tea are theaflavin (TF1), theaflavin-3-gallate (TF2A), theaflavin-3′-gallate (TF2B), and theaflavin-3,3′-digallate (TF3). Theaflavin-3,3′-digallate (TF3) is a natural compound present in black tea and known to possess antiviral activity. This study had attempted to explore the potential role of TF3 in inhibiting various stages of the SARS-CoV-2 life cycle. Methods Molecular docking studies of TF3 along with positive controls was performed on eight different targets of SARS-CoV-2 followed by binding free energy (MM-GBSA) calculations. The docked complexes with favourable docking and binding free energy results were subjected to molecular dynamics (MD) simulation studies to assess the stability of the dock complex. Finally, TF3 and all the positive controls were taken for ADMET analysis. Results The docking and binding free energy results of TF3 was compared against the positive controls. TF3 showed the highest binding energy against all the targets and formed more stable interactions for a longer duration on MD simulations with CLpro, RdRp, helicase and spike protein. Also, the promising in-silico ADMET profile further warrants the exploration of this compound through in-vitro and in-vivo methods. Conclusion Through this study, we tried to evaluate the role of theaflavin-3,3’-digallate on multiple targets of SARS-CoV-2, and the positive in-silico results which were obtained on various pharmacodynamic and pharmacokinetic parameters, give a ray of hope as a potential therapeutic drug to this rapidly spreading disease. The search for a curative therapy for SARS-CoV-2 is still ongoing. The favourable preliminary results of TF3 through in-silico analysis offers a ray of hope in ending this devasting pandemic. Supplementary Information The online version contains supplementary material available at 10.1007/s42250-022-00376-7.

Dataset Information

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

Background

Hypothesis

Study design

Materials and methods

Results

Conclusion

Publications

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

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