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

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.

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