Docking and three-dimensional quantitative structure–activity relationship analyses of imidazole and thiazolidine derivatives as Aurora A kinase inhibitors

摘要: Aurora A kinase is involved in the inactivation of apoptosis leading to ovarian, breast, colon, and pancreatic cancers. Inhibitors promote aberrant mitosis resulting arrest at a pseudo G1 state induce mitotic catastrophe, ultimately apoptosis. In this study, ligand-based docking-based three-dimensional quantitative structure-activity relationship (3D-QSAR) analyses imidazole thiazolidine derivatives as potential inhibitors were performed. The results provided highly reliable predictive 3D-QSAR comparative molecular similarity index analysis (CoMSIA) models with cross-validated q2 value 0.768, non-cross-validated r2 0.983, coefficient [Formula: see text] 0.978. CoMSIA contour maps suggested that NH benzyl hydroxy groups R9, CO group ring pyridine important components for biological activity. also suggest introduction C2 imino-phenyl ring, C5 or substitution imino-2-pyridine could be applied enhance