Computational screening of phytochemicals to discover potent inhibitors against chinkungunya virus

Autor: Neetu Sonawane, Sankalp Kasbe, Kunal Gharat, Vikas Jha, Tanvi Kanade, Darpan Kaur Matharoo, Meet Rathod
Rok vydání: 2021
Předmět:
Zdroj: Vegetos. 34:515-527
ISSN: 2229-4473
DOI: 10.1007/s42535-021-00227-9
Popis: 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.
Databáze: OpenAIRE
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