Computational discovery to reveal molecular interactions of phytochemicals with deadly snake venoms as potential therapeutic candidate for snakebite treatment

 

Computational discovery to reveal molecular interactions of phytochemicals with deadly snake venoms as potential therapeutic candidate for snakebite treatment

Abstract

Snake envenomation remains a major health threat, particularly in rural regions. This study investigates five ethnomedicinal plants Andrographis paniculata, Aristolochia spp., Hemidesmus indicus, Perilla frutescens, and Tabernaemontana catharinensis traditionally used for snakebite treatment in northern Chhattisgarh. Key bioactive compounds, including andrographolide, aristolochic acid, lupeol acetate, rosmarinic acid, and 4-methoxysalicylic acid, and five known compounds 12-methoxy-4 methylvoachalotine, anisic acid, salicylic acid, 1-hydroxytetra triacontan-4-one, and pinostrobin, were evaluated for their interactions with venom protein families PLA2, 3FTx, and KUN using molecular docking via AutoDock Vina. Lupeol acetate exhibited the strongest binding affinity across multiple venom proteins, while 4-methoxysalicylic acid effectively targeted three key domains in the 1VIP protein. Molecular dynamics simulations confirmed the stability of the top protein–ligand complexes. All compounds, except 1-hydroxytetratriacontan-4-one, met Lipinski’s and ADMET criteria, indicating favorable drug-like properties. These findings highlight the potential of plant-derived phytochemicals, particularly 4-methoxysalicylic acid, as therapeutic candidates for snakebite treatment. Further experimental validation is recommended to explore their potential as plant-based antidotes.

Das, O.K., Hial, A.K., Aneshwari, R.K. et al. Computational discovery to reveal molecular interactions of phytochemicals with deadly snake venoms as potential therapeutic candidate for snakebite treatment. In Silico Pharmacol. 13, 200 (2025). https://doi.org/10.1007/s40203-025-00488-1