In-silico screening, molecular dynamics simulation and ADME evaluation of Onosma bracteata Wall. for antiviral activity against Chandipura virus

Abstract

Chandipura Virus (CHPV) poses a significant public health challenge in India, specifically impacting children who are at a higher risk of developing Acute Encephalitis Syndrome (AES). There is a substantial lack of effective antiviral treatments for CHPV. This study delves into the potential antiviral properties of Onosma bracteata Wall., a traditional medicinal plant. Utilizing in-silico techniques, such as molecular docking with AutoDock Vina, and molecular dynamics simulations using GROMACS and SWISS-MODEL repository, we evaluated the interactions between the phytochemicals of O. bracteata and the N protein of CHPV. Our evaluation has uncovered several important compounds: Pulmonarioside C, Eritrichin, and P-Coumarinic Acid Ester of Trigonotin A. Phytochemicals including Pulmonarioside C, Eritrichin, and P-Coumarinic Acid Ester of Trigonotin A exhibited significant binding affinities of -8.7, -7.5, and -7.4 kcal/mol, respectively, with the N protein of CHPV. The binding energies exceed those of conventional antiviral medications, including Remdesivir (-7.4 kcal/mol) and Nevirapine (-6.0 kcal/mol). Nonetheless, the computational methods exhibit limitations, including insufficient accuracy in solvation effects and dependence on modeled proteins. Although the in-silico findings are encouraging, it is crucial to conduct experimental validation via in vitro and in vivo studies to verify their efficacy, as the experiments are conducted on a modelled protein. This study emphasizes the potential of integrating traditional medicine with computational tools to develop innovative antiviral therapies, despite existing limitations.

Supplementary information: The online version contains supplementary material available at 10.1007/s40203-025-00358-w.

Keywords: Antiviral agents; Chandipura virus; Gojihva; Molecular modelling; Phytochemicals.