Computational screening of phytochemicals to discover potent inhibitors against chinkungunya virus

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Research Articles | Published:

Print ISSN : 0970-4078.
Online ISSN : 2229-4473.
Pub Email:
Doi: 10.1007/s42535-021-00227-9
First Page: 515
Last Page: 527
Views: 854

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


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.

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

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

Author Information

Jha Vikas
National Facility for Biopharmaceuticals, Mumbai, India
Matharoo Darpan Kaur
Department of Five Years Integrated Course in Bioanalytical Sciences, GNIRD, G. N. Khalsa College, Mumbai, India

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

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

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

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

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