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β-Stigmasterol, responsible for antivenom activity against abundant PLA2 protein of Viper ( Daboia russelii ) and Cobra ( Naja naja ) venom, was identified, characterized, and isolated from  Pittosporum dasycaulon  leaves extract. The compound purity was checked by RP-HPLC analysis, and structure was elucidated by FTIR and NMR analysis, followed by  in-vitro  as well as  in-silico  studies. The structural stability of the docked complexes was evaluated by molecular dynamic simulation, and the binding free energies were calculated by MM-PBSA analysis. The  in-vitro  analysis revealed that the isolated compound β-SS is effective against  D. russelii  PLA2 (IC 50  40.903 ± 0.479 μg/mL) than  N. naja  venom PLA2 (42.340 ± 0.11 μg/mL). The  in-silico  approaches helps to conclude that the β-SS-PLA2  D. russelii  complex showed a stable conformation with a reduced degree of flexibility throughout the dynamics simulation time period with high-affinity docking energy −10.60 kcal/mol than β-SS-PLA2  N. naja  complex, which observed docking energy of −10.39 kcal/mol.

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Exploring the potent inhibitor β-stigmasterol from  Pittosporum dasycaulon  Miq. leaves against snake venom phospholipase A2 protein through  in vitro  and molecular dynamics behavior approach