中文摘要：

三维的量的结构活动关系(3D-QSAR ) 和对人的乳癌房间线 MCF-7 的导管素禁止者被执行了的一系列 arylthioindole 衍生物的停靠研究。从为训练的比较的分子的地分析(CoMFA ) 的一个最佳的 3D-QSAR 模型与重要统计质量设定(R2 = 0.898 ) 并且预兆的能力(q2 = 0.654 ) 被建立。一样的模型进一步被使用在测试集合，并且结果预言混合物的 pIC50 价值预兆的关联系数 R2 (pred ) 到达 0.816，进一步证明这 CoMFA 当模特儿有高预兆的能力。而且，与导管素交往的这些混合物的适当有约束力的取向和符合构造被停靠学习定位，并且发现在 CoMFA 领域分发和导管素的活跃地点的 3D 拓扑学结构之间的一致性很有趣。与停靠结果一起基于 CoMFA，改进这些混合物的活动的一些重要因素详细被讨论并且如下被总结：取代者 R3R5 (在苯基戒指上) 与更高的 electronegativity，有更高的 electropositivity 的取代者 R6 和更大的体积，有更小的体积的取代者 R7 等等。另外，有更高的活动的五新混合物被设计了。如此的结果能为试验性的工作提供有用理论参考书。

英文摘要：

Three-dimensional quantitative structure activity relationship （3D-QSAR） and docking studies of a series of arylthioindole derivatives as tubulin inhibitors against human breast cancer cell line MCF-7 have been carried out. An optimal 3D-QSAR model from the comparative molecular field analysis （CoMFA） for training set with significant statistical quality （R2=0.898） and predictive ability （q2=0.654） was established. The same model was further applied to predict pIC50 values of the compounds in test set, and the resulting predictive correlation coefficient R2（pred） reaches 0.816, further showing that this CoMFA model has high predictive ability. Moreover, the appropriate binding orientations and conformations of these compounds interacting with tubulin are located by docking study, and it is very interesting to find the consistency between the CoMFA field distribution and the 3D topology structure of active site of tubulin. Based on CoMFA along with docking results, some important factors improving the activities of these compounds were discussed in detail and were summarized as follows： the substituents R3-R5 （on the phenyl ring） with higher electronegativity, the substituent R6 with higher eleetropositivity and bigger bulk, the substituent R7 with smaller bulk, and so on. In addition, five new compounds with higher activities have been designed. Such results can offer useful theoretical references for experimental works.