3D-QSAR Analysis of 2,4,5- and 2,3,4,5-substituted imidazoles as potent and nontoxic modulators of P-glycoprotein mediated MDR Original Research Article

3D-Quantitative structure–activity relationships of 2,4,5- and 2,3,4,5-substituted imidazoles as a novel class of potent and nontoxic modulators of Pgp mediated MDR were investigated using CoMFA and COMSIA approaches. The best CoMFA model obtained from 46 imidazole analogues is a two-component model with the following statistics. R2cv=0.643, RMSEcv=0.360 for the cross-validation, and R2=0.767, RMSE=0.290 for the fitted. The best COMSIA model obtained is also a two-component model with the following statistics. R2cv=0.619, RMSEcv=0.372 for the cross-validation, and R2=0.765, RMSE=0.292 for the fitted.