The Journal of Phytopharmacology 2026; 15(2):164-175 ; DOI:10.31254/phyto.2026.15207
In silico molecular docking evaluation of phytochemicals from Siddha medicinal plants as potential inhibitors of snake venom phospholipase A2
Chenthamarai Selvi Ganesan1 , Shanmugam Muthu2
1. Assistant Professor, Department of Toxicology, Govt. Siddha Medical College, Palayamkottai, Tirunelveli - 627002, Tamil Nadu, India
2. PG Scholar, Department of Toxicology, Govt. Siddha Medical College, Palayamkottai, Tirunelveli - 627002, Tamil Nadu, India
*Author to whom correspondence should be addressed.
Received: 14th November, 2025 / Accepted: 21st April, 2026 / Published : 27th April, 2026
Background: Snakebite envenomation remains a neglected tropical disease with significant global morbidity. Phospholipase A2 (PLA2) is a venom enzyme that causes inflammation, tissue destruction and myonecrosis. Siddha medicinal plants offer promising phytochemical compounds for novel antivenom therapeutics. Objective: To evaluate selected phytochemicals from Siddha medicinal plants as potential inhibitors of snake venom phospholipase A2 using drug-likeness screening, ADMET profiling, and molecular docking approaches. Methods: Nine phytocompounds from Siddha herbs, Indigotin, Aristolochic acid, Lucidenic acid, Esculetin, Leucasperoside B, Friedelin, Rutin, Quercetin, and Beta-sitosterol, were evaluated through drug-likeness screening (Lipinski's Ro5, Ghose, Veber, Egan rules), in silico ADMET profiling (SwissADME, pkCSM), and molecular docking against PLA2 (PDB: 2QOG) using AutoDock 4.2. Results: Binding affinities ranged from -5.62 kcal/mol (Indigotin) to -12.73 kcal/mol (Rutin). Rutin showed the strongest binding, while Quercetin and Lucidenic acid exhibited the best balance of drug-likeness, ADMET properties, and catalytic site engagement (Asp49, Tyr52). Seven compounds directly interacted with core catalytic residues. Conclusion: This first systematic in silico study of Siddha phytocompounds against snake venom PLA2 identifies Quercetin and Lucidenic acid as priority lead candidates, providing computational rationale for traditional antivenom use and a foundation for future experimental validation.
Siddha Medicine, Snake Venom, Phospholipase A2, Molecular Docking, Antivenom, Phytochemicals.
HOW TO CITE THIS ARTICLE
Ganesan CS, Muthu S. In silico molecular docking evaluation of phytochemicals from Siddha medicinal plants as potential inhibitors of snake venom phospholipase A2. J Phytopharmacol 2026; 15(2):164-175. doi: 10.31254/phyto.2026.15207
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