雌二醇衍生物的定量结构-活性关系  

Relationships between the Quantitative Structures and the Activities of Estradiol Derivatives

作　　者：顾云兰[1] 李宝宗[1] 汪玉静[1] 

机构地区：[1]苏州大学化工学院,江苏苏州215006

出　　处：《徐州建筑职业技术学院学报》2003年第1期43-45,共3页Journal of XUZHOU Institute of Architectural Technology

基　　金：国家自然科学基金项目 ( 2 0 1710 3 4)

摘　　要：应用半经验量子化学AM 1法得到了 16种雌二醇衍生物的优势构象 ,利用量子化学算法和分子图形学技术获得电子结构、几何结构和拓扑结构参数 ,并将这些参数与雌二醇衍生物对微管蛋白的抑制活性相关联 .结果表明 :雌二醇衍生物对微管蛋白的抑制活性与氮原子 (或氧原子或双键 )指示数、分子成键能及 32号氢原子净电荷的相关性较好 ,成功地建立了conformations of estradiol derivatives were optimized with AM1, a semiempirical method of quantum chemistry,and the parameters of the electronic structures, geometric structures and topological structures were obtained with the computation method of quantum chemistry and the molecular iconography.Then these parameters were correlated with the inhibition activities of the estradiol derivatives to the tubulins.The study showed that the inhibition activities of the estradiol derivatives to the tubulins are well correlated with the indicated number of the atom of nitrogen,the binding energy of molecule,and the net charge of hydrogen No.32.So a relational expression of QSAR for 16 estradiol derivatives was established successfully.

关 键 词：雌二醇衍生物 定量结构 活性关系 AM1 微管蛋白聚合 分子成键能 定量构效关系 量子化学 电子结构 计算方法 

分 类 号：O623.42[理学—有机化学] O641[理学—化学]