具有广谱抗癌活性反式二苯乙烯衍生物对肿瘤坏死因子α的构效关系研究

QSAR Study of the Broad-Spectrum Anticancer of Trans-Stilbenes Derivatives with the Inhibitory TNF-α

采用比较分子力场方法(CoMFA)对4类反式二苯乙烯衍生物分别进行三维定量构效关系(3D-QSAR)研究,均得到合理、可信并具有良好的预测能力的模型。结果表明Ⅰ、Ⅱ类化合物的静电相互作用是影响化合物抑制活性的主要因素,Ⅲ、Ⅳ类化合物的立体效应是影响化合物抑制活性的主要因素。这些结论可为实验工作者合成该系列新药物提供理论参考。

3D-QSAR were carried out with the comparative molecular field analysis （CoMFA） method study on four kinds of different trans-stilbene inhibitors. The reasonable, receivable, and effective 3D-QSAR model have been established. Those results indicate that the electrostatic fields have significant contributions to inhibitive activity for Ⅰ , Ⅱ and the steric fields have significant contributions to inhibitive activity for Ⅲ, Ⅵ.