3D-QSAR of benzothiazole derivatives as potent anticancer agents

Comparative molecular field analysis (CoMFA) method was applied to study three-dimensional quantitative structure activity relationship (3D-QSAR) of a series of benzothiazole derivatives as potent anticancer agents. The CoMFA model of cross-validation and the partial-least-square (PLS) model of non cross-validation have been well established. The best CoMFA model gives a good cross-validation coefficient of 0.642 and a conventional correlation coefficient of 0.976. Moreover, the estimated standard error is 0.161 and the statistical square deviation ratio F-(3,F-20) is 111.4. The statistical parameters of the best CoMFA model show this model is reasonable and has predictive ability. The CoMFA results suggest that an electron-withdrawing group or atom (e.g. F atom) linking to the first atom (C-19) of substituent R can increase the positive charges of C-19 and its beta-site atoms, which lie in the blue-colored regions in the electrostatic field contour map of CoMFA, and thus can improve the activity of the compound. Meanwhile, selecting an R with an appropriate volume is also advantageous for improving the activity.