Molecular Docking Studies of Tyrosine Kinase-inhibiting New Styryl-Coumarin derived Aminothiozoles

摘要

Coumarins are the enormous type of 1-benzopyran derivatives, which have vast biological importance like antimicrobial, anti-inflammatory, anti-cancer, anti-HIV, anti-oxidant, Anti-coagulant, Anti-tubercular, anti-psychotic and anti-malarial activities. Thiazoles are most intensively investigated classes of aromatic five-membered heterocycles with bacteriostatic, antibiotic, CNS regulants, high ceiling diuretics, anthelmintic, anti-inflammatory, anti-hypertension and anti-HIV activities. Present work describes in-silico pharmacological evaluation of some new hybrid molecules of styrylcoumarin derived aminothiazoles. Since the coumarin and thiazole derivatives were proved with anticancer activity studies, an attempt was made to dock the hybrid molecular libraries of these compounds through in-silico docking techniques using the crystal structure of Protein tyrosine kinase (PDB ID: 2src) to recognize the hypothetical binding mode of the ligands with the receptor for their possible anticancer activity. The title compounds were docked by using Schrodinger Maestro 9.8 Glide 5.8 XP. Thiazole nucleus showed good interaction with Methionine 341 amino acid and forms strong hydrogen bond interaction with OH of molecules. Tyrosine 340 has good interaction with benzene in acetophenone portion. Among all the compounds, SCT 2, SCT 6 and SCT 10 showed good binding interactions with the target site.