RESEARCH ARTICLE
Molecular Docking-based Screening of Natural Heterocyclic Compounds as a Potential Drug for COVID-19
A.S. Sony1, *, Xavier Suresh2
Article Information
Identifiers and Pagination:
Year: 2023Volume: 17
E-location ID: e187410452305170
Publisher ID: e187410452305170
DOI: 10.2174/18741045-v17-230619-2023-7
Article History:
Received Date: 07/03/2023Revision Received Date: 27/03/2023
Acceptance Date: 17/04/2023
Electronic publication date: 02/08/2023
Collection year: 2023

open-access license: This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 International Public License (CC-BY 4.0), a copy of which is available at: https://creativecommons.org/licenses/by/4.0/legalcode. This license permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Abstract
Introduction:
The coronavirus pandemic poses significant challenges for the pharmaceutical industry.
Methods:
Coronavirus enters host cells via the angiotensin-converting enzyme 2 receptors (ACE2).
The SARS-CoV-2 spike glycoprotein is a potential target for medicinal chemists in the development of specific drugs. The current study investigates molecular modeling studies to identify potential drug candidates. Molecular docking simulations were run on 11 natural heterocyclic compounds/flavonoids.
Results:
When tested against the viral spike protein receptor, isoquercetin had a docking binding energy of -6.74kcal/mol (PDBID:6LU7).
Conclusion:
A docking study revealed the interaction of the receptor-binding domain with various flavonoid compounds.