Abstract
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(3,20) 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 (C19) of substituent R can increase the positive charges of C19 and its -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.
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