3D QSAR Studies of 1,3,4-oxadiazole derivatives as antimycobacterial agents

Abstract

Recently several 1,3,4-oxadiazole derivatives were identified as potentially active antimycobacterial agents. Various 5-aryl-2-thio-1,3,4-oxadiazoles have been reported having good antimycobacterial activity against Mycobacterium tuberculosis H37Rv (ATCC 27294). In this paper we report 3D QSAR studies for the 41 molecules of 1,3,4-oxadiazoles by using k-Nearest Neighbor Molecular Field Analysis (kNN-MFA) combined with various selection procedures. Using kNN-MFA approach 52 3D-QSAR models were generated; one of these models was selected on the basis of q2 and pred_r2 values. The selected model had shown good internal and external predictivity for the training set of 33 molecules and test set of 8 molecules with validation (q2) and cross validation (pred_r2) values of 0.5022 and 0.2898, respectively.