3D- Quantitative Structure-Activity Relationship Analysis of Some 2-Substituted Halogenbenzimidazoles Analogues with Antimycobacterial activity

A three dimensional quantitative structure-activity relationship study using the k-nearest neighbor analysis method was performed on a series of -polyfluoroalkyl and 2-Nitrobenzylsulphanyl benzimidazoles for their Antimycobacterial, activity. This study was performed using 28 compounds, for which k-nearest neighbor analysis models were developed using a training set of 22 compounds. Database alignment of all 28 compounds was carried out by root-mean-square fit of atoms and field fit of the steric and electrostatic molecular fields. The resulting database was analyzed by partial least squares analysis with cross-validation; leave one out and no validation to extract optimum number of components. Further comparison of the coefficient contour maps with the steric and electrostatic properties of the receptor has shown a high level of compatibility and good predictive capability.