摘要
应用半经验量子化学AM1法得到了19种1,1-二苯基乙烯衍生物的优势构象,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1,1-二苯基乙烯衍生物的抗雌激素活性相关联。结果表明:1,1-二苯基乙烯衍生物的抗雌激素活性与扩展的引力指数、17号氢原子的净电荷及24号氧原子和17号氢原子之间库仑力的相关性较好,成功地建立了19种1,1-二苯基乙烯衍生物的构效关系式。
19 1,1-Diphenylethylene derivatives were optimized by AMI, then we calculated them by the technique of molecule graphics and AMI to acquire the parameters of electronic structure, geometric structure and topological structure. The study showed that the QSAR results in which the extended gravitational index; coulombian force between 24 number oxygen and 17 number hydrogen and net charge of 17 number hydrogen were used, were good. Successful QSAR with correlation for 19 1,1-Diphenylethylene derivatives was developed.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2003年第3期261-263,共3页
Computers and Applied Chemistry
基金
国家自然科学(20171034)
