Individual and Synergistic Potential of Bioactive Compounds from Chrysopogon Zizanioides Against Main-Protease of SARSCov-2 using Computational Approach

Abstract

This study presents the anti-COVID potential of bioactive compounds from Chrysopogon zizanioides thorough in-silico molecular docking approach using AutoDock Vina software. As of our knowledge, the antiviral potential of all its bioactive compounds and their synergistic potentials against SARS-CoV-2 main-protease is not reported earlier. The results were promising with ß-Sitosterol (?G = -7.5 kcal/mol; Ki = 3.13 µM); Campesterol (?G = -7.4 kcal/mol; Ki = 3.71 µM); Stigmast-4-en-3-one (?G = -7.3 kcal/mol; Ki = 4.39 µM) forming noncovalent interactions with the amino acids in the active site of Mpro causing inhibition. The synergistic potential of compounds showed a significant sign of inhibition against Mpro with -7.9 kcal/mol with the sequential combination of ß-Sitosterol; Campesterol; Stigmast-4-en-3-one. The docking protocol validation was performed by re-docking and superimposing co-crystallized ligand, and interactions visualized using Discovery Studio 2020. Moreover, all the compounds satisfied Lipinski’s oral drug-likeliness properties to be used and oral drug. These bioactive compounds of Chrysopogon zizanioides showed low binding energies against SARS-CoV-2 Mpro which proved their anti-COVID potential. Thus, by incorporating Chrysopogon zizanioides for consumption in daily life, it is very likely that one can get rid of COVID-19.