Combining in silico and in vitro approaches to identification of potent inhibitor against phospholipase A2 (PLA2)
Abstract
Phospholipase A2 (PLA2) is the main constituent of snake venom. PLA2 enzymes catalyze the Ca2+ dependent hydrolysis of 2-acyl ester bonds of 3-sn-phospholipids, releasing fatty acids and lysophospholipids. Inside the body of the victim, PLA2 from snake venom induces either direct or indirect pathophysiological effects, including anticoagulant, inflammatory, neurotoxic, cardiotoxic, edematogenic, and myotoxic activities. Therefore, there is a need to find the potential inhibitors against PLA2 responsible for snakebite. In this study, we employed in silico and in vitro methods to identify the potential inhibitor against PLA2. Virtual screening and molecular docking studies were performed to find potent inhibitor against PLA2 using Traditional Chinese Medicine Database (TCM). Based on these studies, Scutellarin (TCM3290) was selected and calculated by density functional theory calculation at B3LYP/6-31G**++ level to explore the stereo-electronic features of the molecule. Further, minocycline was carried out by molecular docking study and DFT calculations. Quantum polarized ligand docking was performed to optimize the geometry of the protein-ligand complex. The protein-ligand complexes were carried out by binding free energy calculation and molecular dynamics (MD) simulation. The residence time of a protein-ligand complex is a critical parameter affecting natural influences in vitro. It is nonetheless a challenging errand to expect, regardless of the accessibility of incredible…
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