Molecular docking of neohesperidin dihydrochalcone with the main components of SARS-CoV-2

Document Type : Original Article

Author

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

10.22034/nmbj.2023.409151.1023

Abstract

Neohesperidin dihydrochalcone is an artificial sweetener with remarkable antioxidant activity, stable to basic or acidic conditions and elevated temperatures. This bioactive compound has demonstrated antiviral, antibacterial, antifungal, and anti-inflammatory effects. Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes coronavirus disease 2019 (COVID-19), a highly contagious viral infection. Main proteases (Mpro), papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp), and helicase are the main components of this virus suitable for targeting. In this way, molecular docking of neohesperidin dihydrochalcone was performed against these receptors by CB-Dock. This study showed the best binding affinity was found for neohesperidin dihydrochalcone towards helicase with a Vina score of -9.1 kcal/mol. Future investigations should be focused on in vitro and in vivo studies based on this metabolite compared to other natural and synthetic antiviral compounds.

Graphical Abstract

Molecular docking of neohesperidin dihydrochalcone with the main components of SARS-CoV-2

Highlights

  • Neohesperidin dihydrochalcone showed higher binding affinity toward the SARS-CoV-2 helicase compared to Mpro, RdRp, and PLpro.
  • Although, the binding affinity of neohesperidin dihydrochalcone is lower than antiviral peptides such as S2P26, the biocompatibility of neohesperidin dihydrochalcone is considerable.
  • Experimental studies including in vitro and in vivo should be regarded to better understand the antiviral activity of neohesperidin dihydrochalcone.

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© 2023 by the NMB. 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/).

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History

  • Receive Date: 29 July 2023
  • Revise Date: 22 August 2023
  • Accept Date: 23 August 2023

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