Inhibitory potential of important phytochemicals from Pergularia daemia (Forsk.) chiov., on snake venom (Naja naja).

ABSTRACT: Pergularia daemia (Forsk.) chiov., is a milk weed of Asclepiadaceae family. In the present study ?-sitosterol, ?-amyrin, ?-amyrin and lupeol were identified in the leaf by GC-MS. Molecular docking studies were performed to evaluate their activities on phospholipase A2 (PLA2) and l-amino acid oxidase enzymes which constituted a rich source in snake venoms (Naja naja). Snake venom Phospholipase A2 with PDB code 1A3D devoid of co-crystallized ligand was extracted from Protein Data Bank. Using Molegro Virtual Docker two cavities are formed by cocrystallization. l-Amino acid oxidase (PDB code 4E0V) was a receptor model with a co-crystallized ligand FAD. Among the phytochemicals analysed, ?-sitosterol displayed high affinity of binding to the active site regions of phospholipase A2 and l-amino acid oxidase, respectively. The affinity of binding was -125.939 and -157.521 kcal/mole identified by gold scores. ?-Amyrin and ?-amyrin had two hydrogen bond interactions with PLA2. Hence this study suggests that ?-sitosterol identified in P. daemia can antagonize PLA2 and LAAO activities and forms a theoretical basis for the folk use of the plant against snake venom.

SUBMITTER: Raghavamma STV 

PROVIDER: S-EPMC6299870 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature