摘要
应用分子力学方法MM+和半经验量子化学PM3法得到了32种苯甲酸衍生物的优势构象,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,并将这些参数与苯甲酸衍生物在兔子主动脉造粒系统中的生理活性的大小相关联。结果表明:苯甲酸衍生物在兔子主动脉造粒系统中的生理活性大小与改进的分子连接性指数1J、第20号碳原子电荷Q和分子激化率P的关系密切。一下建立了32种苯甲酸衍生物的构效关系式。
32 Conformations of the Derivants of Benzoic Acid were optimized with PM3, 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 physiology activities of the Derivants of Benzoic Acid to the granulating system in the rabbit＇s artery. The study showed that the physiology activities of the Derivants of Benzoic Acid to the granulating system in the rabbit＇s artery are well correlated with the molecular connectivity index（~J） , the net charge of the carbon atom No. 20（Q） and the molecular polarity（P）. So a relational expression of QSAR for 32 the derivants of benzoic acid was established successfully.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第4期533-535,共3页
Computers and Applied Chemistry
基金
安徽省教育厅自然科学基金资助项目(2006KJ156B)
