Combined 3D-QSAR Modeling and Molecular Docking Study on Indolinone Derivatives as Inhibitors of 3-Phosphoinositide-Dependent Protein Kinase-1

摘要: 3-Phosphoinositide-dependent protein kinase-1 (PDK1) is a promising target for developing novel anticancer drugs. In order to understand the structure−activity correlation of indolinone-based PDK1 inhibitors, we have carried out combined molecular docking and three-dimensional quantitative relationship (3D-QSAR) modeling study. The study has resulted in two types satisfactory 3D-QSAR models, including CoMFA model (r2 = 0.907; q2 0.737) CoMSIA 0.991; 0.824), predicting biological activity new compounds. detailed microscopic structures binding with inhibitors been studied by docking. We also developed docking-based models (CoMFA 0.729; 0.79). contour maps obtained from combination docked help better interpret relationship. All structural insights both m...