3D-QSAR STUDY OF BENZOTHIAZOLE DERIVATIVES AS p56(lck) INHIBITORS

3D-QSAR models of Comparative of Molecular Field Analysis (CoMFA) and Comparative of Molecular Similarity Indices Analysis (CoMSIA) of 44 potent p56(lck) inhibitors were performed. The conventional ligand-based 3D-QSAR studies were performed for a series of Benzothiazole derivatives as p56(lck) inhibitors. The model gave q(2) values of 0.710 and 0.642, r(2) values of 0.966 and 0.956 for CoMFA and CoMSIA, respectively. The predictive ability of the models was validated using the external test set of 10 compounds that were not included in the training set of 34 molecules. These results provided better understanding of the relationship between the structural features of p56(lck) inhibitors and its activities, which should be applicable to design and find new potential p56(lck) inhibitors.