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Coronaviruses

Editor-in-Chief

ISSN (Print): 2666-7967
ISSN (Online): 2666-7975

Research Article

Discovery of Potential Inhibitors of SARS-CoV-2 (COVID-19) Main Protease (Mpro) from Nigella Sativa (Black Seed) by Molecular Docking Study

Author(s): S.L. Khan*, F.A. Siddiqui, S.P. Jain and G.M. Sonwane

Volume 2, Issue 3, 2021

Published on: 20 September, 2020

Page: [384 - 402] Pages: 19

DOI: 10.2174/2666796701999200921094103

Abstract

Purpose: A new human coronavirus (SARS-CoV-2), triggering pneumonia, is termed as Coronavirus Disease-19 (COVID-19). There is an alarming situation now as this new virus is spreading around the world. At present, there are no specific treatments for COVID-19. Nigella sativa is known as Prophetic Medicine as its use has been mentioned in Prophetic Hadith, as a natural remedy for all the diseases except death. Seeds and oils of N. sativa have a long history of folklore usage in various systems of medicine such as Unani and Tibb, Ayurveda and Siddha in the treatment of different diseases and ailments. The aim of this research is to provide a potential inhibitor of SARS-CoV-2 Mpro.

Methods: The Molecular docking tool was used to optimize the binding affinities of chemical constituents of N. sativa with SARS-CoV-2 Mpro.

Results: Many constituents from N. Sativa have shown better binding affinity than reported drugs with SARS-CoV-2 Mpro i.e., the alpha-hederin, Stigmasterol glucoside, Nigellidine-4-O-sulfite, Nigellidine, Sterol-3-β-D-glucoside, Dithymoquinone, beta-sitosterol have binding affinities (kcal/mol) of -9, -8.1, -8, -7.7, -7.7, -7.4, -7.4, and -6.9 and number of hydrogen bonds formed are 06, 04, 03, 03, 03, 00, and 01, respectively.

Conclusion: There is rationale and pre-clinical evidence of the effectiveness of N. Sativa that it may be helpful for the treatment of COVID-19 and can serve as a potential natural candidate. However, more studies should be conducted to collect high-quality data and scientific evidence of N. Sativa to use it against COVID-19 clinically.

Keywords: SARS-CoV-2 Mpro, Nigella sativa (black seed), molecular docking, PyRx virtual screening tool, COVID-19, coronavirus.

Graphical Abstract
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