有机气体麻醉活性的构效关系研究

有机气体麻醉活性的构效关系研究

彭艳芬¹,李宝宗²,刘天宝¹

1. 池州师范专科学校化学系，安徽池州247000； 2. 苏州大学化学化工学院，江苏苏州215123

收稿日期:2006-03-29 修回日期:1900-01-01 出版日期:2006-10-24 发布日期:2006-10-24
通讯作者: 彭艳芬

Relationships between the structures and the anesthetic

PENG Yan-fen¹,LI Bao-zong²,LIU Tian-bao¹

1 Department of Chemistry, Chizhou Teachers College, Chizhou 247000, Anhui, China; 2 Department of Chemistry, Suzhou Univ., Suzhou 215123, Jiangsu, China

Received:2006-03-29 Revised:1900-01-01 Online:2006-10-24 Published:2006-10-24
Contact: PENG Yan-fen

摘要/Abstract

摘要： 应用量子化学HF/631G**从头算法得到了18种有机气体的优势构象，在此基础上结合分子图形学技术，获得相应优化构象的电子结构参数和几何结构参数，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范德华体积、辛醇／水分配系数和分子最高占用轨道能的相关性较好，成功地建立了18种有机气体的构效关系式.

关键词: 有机气体, 从头算, 麻醉活性 , QSAR

Abstract: The structures of 18 organic molecules were optimized at HF/631G** level. Their geometric structure parameters and electronic structures were calculated combining with the technique of molecule graphics. Results show that there is a good multivariate linear relationship between experimental value of the anesthetic activity for organic gas and the van der waals volumes of the molecule, the octanolwater partition coefficients and the highest occupied orbital energies. Successful QSAR with correlation for 18 organic gas is developed.

Key words: anesthetic activity , QSAR, ab initio, organic gas

彭艳芬,李宝宗,刘天宝 . 有机气体麻醉活性的构效关系研究[J]. J4, 2006, 41(5): 148-150 .

PENG Yan-fen,LI Bao-zong,LIU Tian-bao . Relationships between the structures and the anesthetic[J]. J4, 2006, 41(5): 148-150 .

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