IN SILICO EVALUATION OF ANTIVIRAL POTENTIAL OF EMBLICA OFFICINALIS PHYTOCONSTITUENTS TARGETING CHIKUNGUNYA VIRUS NSP3 PROTEIN
TL;DR
Findings suggest that bioactive compounds from E. officinalis may serve as promising candidates for the development of anti-CHIKV therapeutics, however, further experimental validation is required to confirm their efficacy and safety.
Abstract
Chikungunya virus (CHIKV), an emerging arbovirus belonging to the genus Alphavirus (family Togaviridae), poses a significant global health challenge due to the absence of specific antiviral therapeutics. The present study investigates the antiviral potential of phytoconstituents from Emblica officinalis against the non-structural protein 3 (nsP3), a key component involved in viral replication, using in silico approaches. A set of selected phytochemicals was screened through molecular docking using AutoDock, followed by pharmacokinetic evaluation via ADMET analysis. Among the compounds, alpha-carotene, beta-sitosterol, kaempferol, and lupeol exhibited notable binding affinities toward the nsP3 protein. Interaction analysis indicated that hydrophobic interactions predominantly contributed to ligand binding. Furthermore, molecular dynamics simulation of the top-ranked complex demonstrated structural stability, with minimal conformational deviations observed over a 100 ns simulation period. These findings suggest that bioactive compounds from E. officinalis may serve as promising candidates for the development of anti-CHIKV therapeutics. However, further experimental validation is required to confirm their efficacy and safety.