有机气体麻醉活性的QSAR研究  

Relationships between Quantitative Structures and Activities of Organic Gas

作　　者：刘天宝[1] 彭艳芬[1] 陈大勇[1] 

机构地区：[1]池州学院化学与食品科学系,安徽池州247000

出　　处：《池州学院学报》2008年第3期64-65,共2页Journal of Chizhou University

基　　金：安徽省教育厅自然科学基金资助项目(2006KJ156B)

摘　　要：应用分子力学方法MM+和半经验量子化学AM1法得到了18种有机气体的优势构象,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,并将这些参数与有机气体的麻醉活性参数相关联。结果表明:有机气体的麻醉活性与分子的极化率和辛醇/水分配系数的相关性较好,成功地建立了18种有机气体的构效关系式。18 Conformations of organic gas are optimized with AM1, a semiempirical method of quantum chemistry, and the parameters of the electronic structures, geometric structures and topological structures are obtained with the computation method of quantum chemistry and the molecular iconography. Then these parameters are correlated with the anesthetic activity of organic gas. The study shows that the anesthetic activity of organic gas is well correlated with the polarizability of molecule and the octanol-water partition coefficients.So a relational expression of QSAR for 18 organic gas is established successfully.

关 键 词：有机气体 AM1 定量构效关系 麻醉活性 

分 类 号：O641[理学—物理化学]