VEGETOS: An International Journal of Plant Research & Biotechnology
(Society For Plant Research)

Research Articles

A SOCIETY FOR PLANT RESEARCH PUBLICATION


Volume: 34, Issue: 3, September 2021


Print ISSN : 0970-4078.
Online ISSN : 2229-4473.
Website:www.vegetosindia.org
Pub Email: contact@vegetosindia.org
Views: 210

Doi: 10.1007/s42535-021-00227-9
Doi Link: https://doi.org/10.1007/s42535-021-00227-9
First Page: 515
Last Page: 527
Published: 06 June, 2021

Computational screening of phytochemicals to discover potent inhibitors against chinkungunya virus


Abstract:

Even with the advancement in the field of medicine, currently, there are no permanent cures available to combat the Chikungunya virus (CHIKV) infection, and the only therapy being used is symptomatic treatment. Therefore, there is an exigency to find out potential drug candidates against CHIKV infection. Authors administered in silico screening to check the antiviral potency of phytochemicals against the envelope protein of CHIKV, which is a promising target to inhibit viral entry. Screening of various phytochemicals with respect to pathophysiological importance was performed, followed by ADME evaluations to study the pharmacokinetic properties and drug-like nature of the selected compounds. The molecules were filtered through a process of docking studies and toxicity analysis, which implied Withaferin-A to be safe among the others. Furthermore, the molecular dynamic simulation studies, considering RMSD, RMSF, Radius of Gyration (Rg), and H-bonding of the receptor-ligand complexes, manifested E1-E2 glycoprotein-Withaferin-A complex as stable, hence making it a promising drug candidate. It is hoped that this study could provide valuable cues for the development of broad-spectrum natural anti-CHIKV therapy.

Vegetos

Keywords:


Chikungunya virus (CHIKV), In silico screening, Molecular dynamic simulation, Phytochemicals


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Acknowledgements :



The authors would like to thank the staff of National Facility for Biopharmaceuticals for their encouragement and advice for research work.


Author Information:



Vikas Jha
National Facility for Biopharmaceuticals, Mumbai, India
vikasjjha7@gmail.com
Sankalp Kasbe
Department of Five Years Integrated Course in Bioanalytical Sciences, GNIRD, G. N. Khalsa College, Mumbai, India

Kunal Gharat
Department of Five Years Integrated Course in Bioanalytical Sciences, GNIRD, G. N. Khalsa College, Mumbai, India

Meet Rathod
Department of Five Years Integrated Course in Bioanalytical Sciences, GNIRD, G. N. Khalsa College, Mumbai, India

Neetu Sonawane
Department of Five Years Integrated Course in Bioanalytical Sciences, GNIRD, G. N. Khalsa College, Mumbai, India

Tanvi Kanade
Department of Biological Sciences, SVKM’s NMIMS Sunadan Divatia School of Science, Mumbai, India




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