Molecular docking analysis of phytoconstituents of Illicium verum fruit against Caspase 3, MMP-9 and TNF-α

Abstract

Present study was designed to evaluate the anti-apoptotic activity and anti-inflammatory of phytocompounds of Illicium verum fruits. Bioactive compounds from the alcoholic, chloroform and ethylacteate fractions of Illicium verum were selected based on GC-MS analysis, which were in silico docked against Caspase 3, Matrix Metalloproteinase 9 and TNF-α. The structures of Caspase 3, Matrix Metalloproteinase 9 (MMP-9) and TNF-α enzymes were obtained from the protein data bank. Molecular docking was done by using Glide XP module of Schrodinger software and binding energies of ligands were also calculated. The phytocompound Strychane,1-acetyl-20α- hydroxy-16-methylene showed good docking score against Caspase 3 and TNF-α. The phytocompound Pyrrolidine, 1-(7-oxo-2,4,6 trimethylheptanoyl) showed good docking score against MMP-9. The results revealed that phytoconstituents obtained from Illicium verum showed good docking against Caspase-3, MMP-9 and TNF-α indicating their potential towards apoptosis and inflammation.