Nutraceuticals aid in managing COVID-19: https://doi.org/10.54037/WJPS.2022.100204

Sweta Sharma; Praveen Bhai Patel; Arpita Yadav

Authors

Sweta Sharma Department of Chemistry, University Institute of Engineering and Technology, Chhatrapati Shahu Ji Maharaj University, Kanpur 208024
Praveen Bhai Patel Department of Chemical Engineering, University Institute of Engineering and Technology, Chhatrapati Shahu Ji Maharaj University, Kanpur 208024
Arpita Yadav Department of Chemistry, University Institute of Engineering and Technology, Chhatrapati Shahu Ji Maharaj University, Kanpur 208024

Keywords:

nutraceutical, SARS CoV-2, MPro, curcumin, aloin A, cordioside, nimbin, Liquiritin, glabridin, molecular docking, MD simulations

Abstract

In this study authors have investigated some natural compounds derived from common herbs and condiments utilized for prevention and control of cough and cold symptoms. The main chemical constituents of these compounds have been docked to the main protease Mpro active site of SARS-CoV-2 to study its inhibition and hence their utility in controlling cold symptoms associated with COVID-19 infection. Molecular dynamics simulation studies have also been performed to observe the dynamical stability of best pose complexes. Ligand interactions have been analyzed and compared with co-crystallized ligand N3 interactions. Main polar residues involved are gln 189, glu 166 and thr 190. Although all natural compounds investigated show Mpro inhibition capabilities, glabridin and liquiritin which are the main constituents of licorice show best inhibitory property. Therefore, incorporation of licorice in hot beverages like tea is recommended to combat and prevent COVID-19 symptoms.