Jin-can Chen, Yong Shen, Li Qian, Lan-mei Chen, Kang-cheng Zheng. 3D-QSAR of Benzothiazole Derivatives as Potent Anticancer Agents[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 135-139. doi: 10.1360/cjcp2007.20(2).135.5
Citation: Jin-can Chen, Yong Shen, Li Qian, Lan-mei Chen, Kang-cheng Zheng. 3D-QSAR of Benzothiazole Derivatives as Potent Anticancer Agents[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 135-139. doi: 10.1360/cjcp2007.20(2).135.5

3D-QSAR of Benzothiazole Derivatives as Potent Anticancer Agents

doi: 10.1360/cjcp2007.20(2).135.5
Funds:  This work was supported by the Natural Science Foundation of Guangdong Province of China (No. 05003264) and the Natioal Natural Science Foundation of China (No.90608012).
  • Received Date: 2006-06-01
  • 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 coe±cient of 0.642 and a conventional correlation coe±cient 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 fi-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 appropriatevolume is also advantageous for improving the activity.
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3D-QSAR of Benzothiazole Derivatives as Potent Anticancer Agents

doi: 10.1360/cjcp2007.20(2).135.5
Funds:  This work was supported by the Natural Science Foundation of Guangdong Province of China (No. 05003264) and the Natioal Natural Science Foundation of China (No.90608012).

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 coe±cient of 0.642 and a conventional correlation coe±cient 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 fi-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 appropriatevolume is also advantageous for improving the activity.

Jin-can Chen, Yong Shen, Li Qian, Lan-mei Chen, Kang-cheng Zheng. 3D-QSAR of Benzothiazole Derivatives as Potent Anticancer Agents[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 135-139. doi: 10.1360/cjcp2007.20(2).135.5
Citation: Jin-can Chen, Yong Shen, Li Qian, Lan-mei Chen, Kang-cheng Zheng. 3D-QSAR of Benzothiazole Derivatives as Potent Anticancer Agents[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 135-139. doi: 10.1360/cjcp2007.20(2).135.5

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