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

Venkataraghavan Ragunathan¹, Thiruchelvi Ramakrishnan^{2, 3*}  and Rajnish Narayanan³

¹Department of Chemical Engineering, Alagappa College of Technology, Anna University, Chennai 600025, Tamil Nadu, India

²Department of Bio-Engineering, School of Engineering, Vels Institute of Science Technology and Advanced Studies, Pallavaram, Chennai 600117, Tamil Nadu, India

³Department of Genetic Engineering, SRM Institute of Science and Technology, Kattankulathur, 603203, Tamil Nadu, India

Corresponding Author E-mail: thiruchelvir13@gmail.com

DOI : http://dx.doi.org/10.13005/bbra/3018

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 β-Sitosterol (ΔG = -7.5 kcal/mol; Ki = 3.13 µM); Campesterol (ΔG = -7.4 kcal/mol; Ki = 3.71 µM); Stigmast-4-en-3-one (ΔG = -7.3 kcal/mol; Ki = 4.39 µM) forming non-covalent interactions with the amino acids in the active site of M^pro causing inhibition. The synergistic potential of compounds showed a significant sign of inhibition against M^pro with -7.9 kcal/mol with the sequential combination of β-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 M^pro 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.

KEYWORDS: AutoDock Vina; Chrysopogon zizanioides; COVID-19; Main-protease; SARS-CoV-2

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