Computational drug discovery of Rho – associated coiled coil kinase II (ROCK-II) inhibitors as a target for neurodegenerative disorders – an insilico docking studies

摘要

Rho Kinases regulate a wide range of biological processes, including reorganization of the actin cytoskeleton, transcriptional regulation, vesicle trafficking, morphogenesis, neutrophil activation, phagocytosis and activation of the NADPH oxidase, mitogenesis, apoptosis and tumorigenesis. Rho associated coiled coil kinase-II (ROCK-II) is one of the isoform of Rho associated coiled coil kinase. ROCK-II is distributed mostly in the brain and heart. Insilico docking studies was carried out in targeting the crystal structure of ROCK-II with some rare selective flavonoids. Fasudil, well known ROCK-II inhibitor was used as a reference ligand. Amentoflavone and some selective flavonoids were showed lowest binding energy with corresponding dissociation constant (kd) values on comparing with reference ligands. It has been found out that these compounds possess inhibitory activity against ROCK-II through computational analysis.