Phytochemical-Based In Silico Antiviral Drug Discovery From Withania somnifera and Saraca asoca Targeting Ebola and Marburg Viruses

Abstract

The Ebola and Marburg viruses are among the most fatal pathogens known, often causing hemorrhagic fever with very high mortality rates. Despite their severity, therapeutic options remain limited. This study explored phytochemicals from Withania somnifera and Saraca asoca to evaluate their ability to interact with and potentially inhibit the VP24 protein, a key factor in the replication of both viruses. The molecular characteristics and drug-likeness of selected compounds were examined using the MolSoft server, while pharmacokinetic behavior was predicted through the ProTox and pkCSM platforms. Molecular docking experiments were performed with PyRx, and the stability of the best-scoring complexes was analyzed through a 100-ns molecular dynamics simulation using GROMACS. The investigation identified withaferin-A from W. somnifera as a promising inhibitor of the Ebola VP24 protein, while Catechin from Saraca asoca showed notable affinity toward the Marburg VP24 protein. These findings provide a robust computational foundation for the development of plant‑derived antiviral agents; however, experimental validation, lead optimization, pharmacokinetic evaluation, and toxicity assessment are required to establish their therapeutic potential. Overall, the study highlights the value of phytochemicals in antiviral drug discovery and supports global health efforts in line with Sustainable Development Goal 3 (SDG-3) by encouraging innovative strategies against emerging infectious diseases.