Molecular Docking-based Screening of Natural Heterocyclic Compounds as a Potential Drug for COVID-19

A.S. Sony1, *, Xavier Suresh2
1 Department of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India
2 School of Advanced Sciences and Languages, VIT Bhopal University, Madhya Pradesh, 466114, India

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© 2023 Sony and Suresh

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: This license permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

* Address correspondence to this author at the Department of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India;E-mail:



The coronavirus pandemic poses significant challenges for the pharmaceutical industry.


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.


When tested against the viral spike protein receptor, isoquercetin had a docking binding energy of -6.74kcal/mol (PDBID:6LU7).


A docking study revealed the interaction of the receptor-binding domain with various flavonoid compounds.

Keywords: Flavanoid, Docking , COVID-19, ACE2, Hererocyclics, Medicinal chemistry.