Snake envenomation stays a serious well being menace, notably in rural areas. This research investigates 5 ethnomedicinal vegetation Andrographis paniculata, Aristolochia spp., Hemidesmus indicus, Perilla frutescens, and Tabernaemontana catharinensis historically used for snakebite therapy in northern Chhattisgarh. Key bioactive compounds, together with andrographolide, aristolochic acid, lupeol acetate, rosmarinic acid, and 4-methoxysalicylic acid, and 5 recognized compounds 12-methoxy-4 methylvoachalotine, anisic acid, salicylic acid, 1-hydroxytetra triacontan-4-one, and pinostrobin, had been evaluated for his or her interactions with venom protein households PLA2, 3FTx, and KUN utilizing molecular docking by way of AutoDock Vina. Lupeol acetate exhibited the strongest binding affinity throughout a number of venom proteins, whereas 4-methoxysalicylic acid successfully focused three key domains within the 1VIP protein. Molecular dynamics simulations confirmed the steadiness of the highest protein–ligand complexes. All compounds, besides 1-hydroxytetratriacontan-4-one, met Lipinski’s and ADMET standards, indicating favorable drug-like properties. These findings spotlight the potential of plant-derived phytochemicals, notably 4-methoxysalicylic acid, as therapeutic candidates for snakebite therapy. Additional experimental validation is really helpful to discover their potential as plant-based antidotes.
Das, O.Ok., Hial, A.Ok., Aneshwari, R.Ok. et al. Computational discovery to disclose molecular interactions of phytochemicals with lethal snake venoms as potential therapeutic candidate for snakebite therapy. In Silico Pharmacol. 13, 200 (2025). https://doi.org/10.1007/s40203-025-00488-1
