Insilico Evaluation of the Antiviral Potentials of Selected Natural Compounds Against Sars-Cov-2 Viral Main Protease

Abstract

Onyekachi Fidelis Igwe, Moses N. Alo, Modester Mmaduabuchukwu Egwu-Ikechukwu, Dike Uzoma Awa, Okata-Nwachukwu Maria Okwudili, P.O. Okeh, Ijeoma Evelyn Okoronkwo, Akpangene Chineme Mayfair, Ugboaja Felicia Chijindu, Cynthia Ugochi Egbule, Chijioke Ugbala Ekpono and Monique Iheoma Ajah

The rise of SARS-CoV-2 and the subsequent coronavirus pandemic has posed enormous challenges to universal health systems and economies. Conventional antiviral vaccines and drugs face limitations such as viral resistance, accessibility issues, potential side effects, and the advent of new SARS-CoV-2 variants, necessitating the development of novel therapeutic or preventive options. This study evaluated the insilico antiviral potentials of selected compounds of Nigella sativa and Allium sativum against SARS-COV-2 Viral Main Protease. Four ligands were docked with the SARS-CoV-2 main protease using AutoDock and Python Molecular Viewer. The ligands from Nigella sativa; Dithymoquinone, Thymoquinone, and allicin and dialydisulfide from Allium sativum were analyzed for their binding energies, inhibition constants, and protein-ligand interactions.

The result revealed that Dithymoquinone exhibited the highest binding energy of- 7.39 kcal/mol and the lowest inhibition constant of 3.84 μM, significantly outperforming chloroquine, which had a binding energy of 5.33 kcal/mol and an inhibition constant of 124.62 μM., the ligands exhibited moderate binding energy of -3.26Kcal/mol and - 2.96Kcal/mol respectively for both Allicin and dialidisulfide comparatively lower to chloroquine, which had a binding energy of 5.33 kcal/mol and an inhibition constant of 124.62 μM. Dithymoquinone demonstrates superior potential as an antiviral agent against SARS-CoV-2, highlighting the efficacy of natural compounds in antiviral strategies. This analysis provides valuable insights into the development of natural antiviral agents.

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