Current Science

Prassan Choudhary ¹, Hillol Chakdar ¹, Dikchha Singh ¹, Chandrabose Selvaraj ², Sanjeev Kumar Singh ², Sunil Kumar ³, Anil Kumar Saxena ¹

Affiliations
1 ICAR-National Bureau of Agriculturally Important Microorganisms, Kushmaur, Mau 275 103, IN
2 Department of Bioinformatics, Alagappa University, Karaikudi 630 003, IN
3 Centre for Agricultural Bioinformatics, ICAR-Indian Agricultural Statistics Research Institute, New Delhi 110 002, IN

Abstract

In this study, we screened 26 bioactive compounds present in various spices for activity against SARS-CoV-2 using molecular docking. Results showed that piperine, present in black pepper had a high binding affinity (–7.0 kCal/mol) than adenosine monophos-phate (–6.4 kCal/mol) towards the RNA-binding pock-et of the nucleocapsid. Molecular dynamics simulation of the docked complexes confirmed the stability of piperine docked to nucleocapsid protein as a potential inhibitor of the RNA-binding site. Therefore, piperine seems to be potential candidate to inhibit the packag-ing of RNA in the nucleocapsid and thereby inhibiting the viral proliferation. This study suggests that consumption of black pepper may also help to combat SARS-CoV-2 directly through possible antiviral effects, besides its immunomodulatory functions.

Keywords

Binding Affinity, Black Pepper, COVID-19, Homology Modelling, Piperine.

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