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3D-QSAR of Benzothiazole Derivatives as Potent Anticancer Agents
Jin-can Chen, Yong Shen*, Li Qian, Lan-mei Chen, Kang-cheng Zheng
School of Chemistry and Chemical Engineering, Zhongshan (Sun Yat-Sen) University, Guangzhou 510275, China
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.
Key words:  Benzothiazole, Anticancer, 3D-QSAR, Comparative molecular ˉeld analysis
FundProject: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).
抗癌性苯并噻唑类衍生物三维定量构效关系研究
陈锦灿 , 沈勇* , 钱力 , 陈兰美 , 郑康成
中山大学化学与化学工程学院,广州510275
摘要:
应用比较分子场分析法(CoMFA)对一系列抗癌性苯并噻唑类衍生物进行了三维定量构效关系(3D-QSAR)研究,建立了交叉验证的CoMFA模型,并在此基础上建立了非交叉验证的偏最小二乘分析模型.所建最佳模型的交叉验证相关系数为0.642,非交叉验证相关系数为0.976,估算的标准误差S=0.161,统计方差比F(3;20)=111.4,表明该模型是合理有效的.同时对该系列抗癌化合物的3D-QSAR进行了深入研究.结果表明,在R取代基的第一个原子上引入吸电子基团或原子,如F等,便可增强与它直接相连的C19的正电荷,从而增强C19ˉ位上处于静电场蓝色区域的原子的正电荷.同时,选择适当体积大小的取代基R,使之落入立体场绿色区域,就能有效地改善这类化合物的抗癌活性.
关键词:  苯并噻唑,抗癌性,3D-QSAR,比较分子力场分析
DOI:10.1360/cjcp2007.20(2).135.5
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