Acacia nilotica (L.) Delile as New Potential Inhibitors of 2019 Novel Coronavirus (Covid-19): Molecular Docking Study

Year 2024, , 70 - 82, 02.12.2024

Abdalwahab Ahmed

https://doi.org/10.33435/tcandtc.1406726

Abstract

The COVID-19 pandemic caused by SARS-CoV-2 has created an urgent need for effective therapeutics and vaccines. This study aimed to investigate the inhibitory activity of Acacia nilotica, a medicinal plant commonly used to treat various diseases in tropical and subtropical regions, against SARS-CoV-2 main proteases (Mpro) and spike proteins.
Based on published literature, 22 compounds derived from Acacia nilotica were selected and assessed for their drug likeliness using Lipinski's rule of five and the SwissADME web tool. The compounds that fulfilled Lipinski's rule were subjected to molecular docking with Mpro (PDB ID: 6LU7) and spike proteins (PDB ID: 6LXT) using the Molecular Operating Environment software MOE.
Among the 13 compounds docked with the main proteases and spike proteins of SARS-CoV-2, catechin-5-O-gallate, catechin-7-gallate, cetechin-3-O-gallate, cetechin-4-O-gallate, and gallocatechin-7-gallate was demonstrated superior inhibitory activity against Mpro and spike proteins compared to hydroxychloroquine, dexamethasone, and favipiravir.
These findings indicate Acacia nilotica's potential as a source for developing specific therapeutic agents against SARS-CoV-2, pending further validation through wet lab experiments.

Keywords

Molecular docking, COVID-19, Acacia nilotica, 6LU7, 6LXT, MOE.

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