Docking of helicase, main protease, papain-like protease, and RNA-dependent RNA polymerase of SARS-CoV-2 by theaflavin-3-gallate

Document Type : Original Article

Author

Department of chemistry, college of education, university of Alqadisiya, iraq

10.22034/mnba.2023.410567.1042

Abstract

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.

Graphical Abstract

Docking of helicase, main protease, papain-like protease, and RNA-dependent RNA polymerase of SARS-CoV-2 by theaflavin-3-gallate

Highlights

  • 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

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© 2023 by the MNBA. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

Micro Nano Bio Aspects
Volume 2, Issue 3 - Serial Number 3
September 2023
Pages 38-44

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History

  • Receive Date: 07 August 2023
  • Revise Date: 23 August 2023
  • Accept Date: 23 August 2023

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