摘要
应用半经验量子化学AM1法得到了36种2-苯基吲哚衍生物的优势构像,再利用量子化学算法和分子图形学技术获得电子结构、几何结构及连接性结构参数,并将这些参数和2-苯基吲哚衍生物在4℃时与小牛子宫雌激素受体的相对亲合力相关联.结果表明:2-苯基吲哚衍生物在4℃时与小牛子宫雌激素受体的亲合力大小和氮原子所连原子的净电荷Q;2号、3号、10号和15号原子间的二面角D;5号碳原子与其所连原子间的键长L和零阶连接性指数°G的相关性较好,成功地建立了36种2-苯基吲哚衍生物的构效关系式.
The geometry structure of 36 2-phenylindole derivatives were optimized by AM1.The parameters of the electronic,geometric and topological structures,such as net charge,dihedral,bond length and topological index,were obtained by the technique of molecule graphics and AM1.The correlations among the structures and affinities of 36 2-phenylindole derivatives for the estrogen receptor in calf uterus sere done with QSAR.The results from the correlations were satisfactory.
出处
《云南大学学报（自然科学版）》
CAS
CSCD
2004年第3期241-244,共4页
Journal of Yunnan University(Natural Sciences Edition)
基金
国家自然科学基金资助项目(20171034).
