3D-QSAR of Benzothiazole Derivatives as Potent Anticancer Agents
3D-QSAR of Benzothiazole Derivatives as Potent Anticancer Agents
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DOI：
10.1360/cjcp2007.20(2).135.5
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发表时间：
2007-04
影响因子：
1
通讯作者：
Jin-Can Chen;Yong Shen;Li Qian;Lanmei Chen;K. Zheng
中科院分区：
文献类型：
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作者：
Jin-Can Chen;Yong Shen;Li Qian;Lanmei Chen;K. Zheng
应用比较分子场分析（CoMFA）方法研究了一系列苯并噻唑衍生物作为有效抗癌药物的三维定量结构活性关系（3D-QSAR）。交叉验证的CoMFA模型和非交叉验证的偏最小二乘（PLS）模型已经建立。最好的 CoMFA 模型给出了 0.642 的良好交叉验证系数和 0.976 的常规相关系数。此外，估计标准误差为0.161，统计平方偏差比F(3,20)为111.4。最佳CoMFA模型的统计参数表明该模型合理且具有预测能力。 CoMFA结果表明，与取代基R的第一个原子（C19）连接的吸电子基团或原子（例如F原子）可以增加位于CoMFA静电场等高线图中蓝色区域的C19及其位原子的正电荷，从而可以提高化合物的活性。 ...
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. ...