In silico analysis of interaction of Eugenol, cis-Isoeugenol and Methyl Eugenol with the binding site of spike protein of SARS-CoV19 virus
Author(s):
Neeta Azad, Neha Sharma, Esha Arora, Priyanshi Gupta, Deepanshu
Keywords:
Binding Affinity, Docking, ADME, SARS-Cov19, DFT
Abstract
The present study aims to determine the interaction of three naturally occurring compounds; eugenol, cis- isoeugenol and methyl eugenol with the binding site of SARS-CoV19 virus. Eugenol is a natural compound which is found extensively in tulsi (Basil) and clove. To understand the geometries and their chemical behavior, density functional theory (DFT) energy calculations and Natural Bond Orbital (NBO) analysis of all three compounds were performed. Global reactivity descriptors were calculated to examine reactivity of the molecules. To understand the drug-likeness of these compounds, Adsorption, Distribution, Metabolism and Excretion (ADME) descriptors were calculated. This was followed by molecular docking studies with SARS-CoV19 spike protein. The efficacy of these compounds as potential drugs for Covid-19 infection was tested by comparing the results with some already known potent drugs. These drugs were Fingolimod, Favipiravir, Chloroquine and Remdesivir. The results show that the molecules, in particular, Eugenol can act as potential inhibitors of SARS-CoV19 virus. This prediction could be further validated by subsequent experimental and clinical studies.
Article Details
Unique Paper ID: 162211

Publication Volume & Issue: Volume 10, Issue 8

Page(s): 370 - 382
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