Application of 3D QSAR CoMFA/CoMSIA and In Silico Docking Studies on Potent Inhibitors of

Computational chemistry is playing an immensely important role in drug design, discovery and QSAR studies. Interleukin-2 inducible T-cell kinase is a member of the Tec kinase family which plays an important role in T-cell development and activation and proliferation and also the modulation of T-cells they are selected for the discovery of potent inhibitors of ITK through ligand and structure-based drug design. The conventional ligand-based 3D-QSAR studies were performed based on the lower energy conformations using SYBYL database alignment rule. The ligand based model gave q 2 values of 0.718 and 0.632, r 2 values of 0.977 and 0.978 for CoMFA and CoMSIA. The models were efficiently able to predict the activity of test set molecules within acceptable error range. In silico molecular docking studies were performed by using FlexX. The data rendered from 3D-QSAR study provided insight to design novel potential ITK inhibitors.