The virtual antivenom prediction of tamarind compounds as inhibitor against Ophiophagus hannah phospholipase A2

Abstract

Ophiophagus hannah has significant medical important among snakebite cases. The enzyme Phospholipase A₂ (PLA₂) is crucial for venom impacts in life-threatening symptoms. However, specific antivenom against this species remains underexplored. This study aimed to analyze the potential of  secondary metabolites from tamarind as PLA₂ protein inhibitor specifically from Ophiophagus hannah venom using in-silico approaches. The sequences and three-dimensional structure of the PLA₂ protein from O. hannah were physicochemicaly predicted using ProtParam. Virtual screening, drug-likeness, pharmacokinetic, and toxicity profiles of metabolite compound from Tamarind was performed using SwissADME. All ligands were downloaded from PubChem database. Molecular docking was carried out using PyRx and visualized using Discovery Studio 2016 software. All tamarind’s compounds are safe for long term administration because they displayed minimum risk for hepatotoxicity and AMES. The best interaction of secondary metabolites with PLA₂ is owned by quercetin. Future in-vitro and in-vivo studies are needed to evaluate the use of secondary metabolite compounds as specific alternatives of antivenoms.