3D-QSAR STUDIES FOR PREDICTION of ANTIMYCOBACTERIAL ACTIVITY of THIAZOLE DERIVATIVES

摘要

Chemotherapeutic agents bearing thiazole nucleus have shown promising activity against mycobacteria. With this significance in sight a series of thiazole derivatives was selected for performing 3D-QSAR studies. The 3D-QSAR study of 4-(5-nitro-2-furyl/2-pyraziny1/1-adamantyl)(2-alkyl/aryl/arylamino) thiazoles was performed by using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) in order to find out the factors responsible for the activity of these compounds. A total of 33 molecules were used in the analysis. Out of these, 27 were incorporated in a group designated as training set and the rest were placed in the test set. The minimum energy conformer of the most active molecule 5-nitro 2-furyl N,N-dimethylamino phenyl was used as the template . The CoMFA and CoMSIA analysis of these compounds in the series gave good results. The cross validated and conventional correlation coefficients (CoMFA) were found to be 0.328 and 0.991 respectively. For CoMSIA the cross validated and conventional correlation coefficients were 0.541 and 0.996, respectively.