Docking of the main protein receptors of SARS-CoV-2 by hesperidin metabolite: In silico study

Document Type : Original Article

Author

Department of chemistry, College of Education, University of Al-Qadisiyah, Al-Qadisiyah, Iraq

10.22034/mnba.2023.409047.1040

Abstract

Identifying and designing novel antiviral agents are indispensable affairs in biomedicine. Hesperidin is a flavonoid that is commonly present as a secondary metabolite of citrus fruits. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) outbreaks have caused a main threat to human health owing to its highly contagious nature. Previous studies showed antiviral activities of this bioactive compound against several virulence factors of SARS-CoV-2. The helicase of SARS-CoV-2 is essential for viral replication. In the present study, we evaluated the docking of hesperidin with helicase, RNA-dependent RNA polymerase (RdRp), papain-like protease (PLpro), and main proteases (Mpro) of SARS-CoV-2 by CB-Dock as a protein-ligand docking method. This secondary metabolite had a low binding energy (-9.6 kcal/mol) toward the SARS-CoV-2 helicase. This study showed that hesperidin may be considered a more desirable therapeutic agent for future investigations.

Graphical Abstract

Docking of the main protein receptors of SARS-CoV-2 by hesperidin metabolite: In silico study

Highlights

  • Molecular docking studies can improve the designing and finding of novel therapeutic agents cost-effectively.
  • Hesperidin had a lower binding energy toward the SARS-CoV-2 helicase compared to RdRp, PLpro, and Mpro of SARS-CoV-2.
  • More studies are needed to evaluate other flavonoids against virulence factors of SARS-CoV-2.

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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 24-31

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History

  • Receive Date: 28 July 2023
  • Revise Date: 19 August 2023
  • Accept Date: 20 August 2023

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