Quantitative structure-activity relationship analys is of some 2- substituted halogenbenzimidazoles analogues using c omputer-aided drug designing technique


Abstract 

Tuberculosis, which is caused by single infectious agent Mycobacterium tuberculosis, is one of the most important infectious diseases. Tuberculosis is a major public health problem with approximately 2 million annual deaths. In the present study QSAR analysis of a series of substituted 2-polyfluoroalkyl and 2-Nitrobenzylsulphanyl benzimidazoles was performed using V-LIFE MDS 3.0 software 2D QSAR models were developed using partial least square (PLS) and variable selection methods. Out of 10 models developed. the two best 2D QSAR models having highest correlation coefficient and cross validated squared correlation coefficient were selected for further study, which were r2 = 0.9013,q2 = 0.7676, F test = 73.0375 pred_r2 = -0.1772, pred_r2se = 0.5646 and r2 = 0.8441, q2 = 0.7088, F test = 27.0819 pred_r2 = -0.1082, pred_r2se = 0.5478 .

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