Molecular Docking and 3D-QSAR Studies on Substituted Imidazoles as Inhibitors of P38α MAP Kinase

Map kinases control many cellular events from complex programs, such as embryogenesis, cell differentiation, cell proliferation and cell death to short-term changes required for homeostasis and acute hormonal responses. Molecular docking and 3D-QSAR studies were performed on human P38α MAP kinase inhibitors. Docked conformation obtained for each molecule was used as such for 3DQSAR analysis. Molecules were divided into training and test set randomly. PLS analysis was performed to obtain QSAR models using CoMFA and CoMSIA studies. Derived models showed good statistical reliability that is evident from their qloo, r and rpred values. Information obtained from the 3D-QSAR helped us in optimization of lead molecule and design of novel potential inhibitors.