雌二醇衍生物的定量结构-活性关系

应用半经验量子化学AM1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报制活性相关联。结果表明：雌二醇衍生物对微管蛋白的抑制活性与氨原子（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16种雌二醇衍生物的构效关系式。

Relationships between the Quantitative Structures and the Activities of Estradiol Derivatives

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.