10-OAc抗癌活性与拓扑参数的相关性  

Relationship between anticancer activities of 10-OAc-paclitaxel analogues and topological parameters

作　　者：堵锡华[1] 陈艳[1] 高淑云[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221008

出　　处：《华中科技大学学报（自然科学版）》2009年第9期129-132,共4页Journal of Huazhong University of Science and Technology(Natural Science Edition)

基　　金：江苏省自然科学基金资助项目(07KJD550203);江苏省青蓝工程科研基金资助项目(QL20072);徐州市科技计划研究资助项目(XM08C015);徐州工程学院培育基金资助项目(XKY2008312)

摘　　要：为寻找新的抗癌性能好的紫杉醇类似物化合物,研究了10-OAc取代紫杉醇类似物的分子结构与抗癌活性的关系.利用分子图形学技术获得了基团的拓扑系列参数,建立了能预测紫杉醇类似物抗癌活性的定量结构-活性关系模型,用这些参数相关28种10-OAc取代紫杉醇类似物的抗癌活性,得到了多元回归方程,相关系数达到0.896,估算的平均误差为0.152,估算结果和实验值基本符合.The relationship between the molecular structure and anticancer activity of 10-OAc-paclitaxel analogues was studied in order to research the paclitaxel analogues with high efficiency. Quantitative structure-activity relationships （QSAR） model which could predict anticancer activity of 10-OAcpaclitaxel analogues was established using the topological parameters of group calculated by the technique of molecule graphics, and the multiple linear regression equation of 10-OAc-paclitaxel analogues was proposed with the correlation coefficient of 0. 896 and the mean evaluation deviation of 0. 152. The result shows that the model developed can make a better agreement between the predicted and observed values of anticancer activity.

关 键 词：紫杉醇类似物 拓扑参数 抗癌活性 定量结构-活性相关 分子结构 分子设计 

分 类 号：R972[医药卫生—药品]