| 金属离子与全麻药物异丙酚相互作用的理论研究 |
| |
| 引用本文： | 董学林,夏会敏,张卫平,张诗海,王宏.金属离子与全麻药物异丙酚相互作用的理论研究[J].计算机与应用化学,2009,26(5). |
| |
| 作者姓名： | 董学林 夏会敏 张卫平 张诗海 王宏 |
| |
| 作者单位： | 1. 华中科技大学化学与化工学院,湖北,武汉,430074
2. 华中科技大学同济医学院协和医院麻醉科,湖北,武汉,430074 |
| |
| 摘 要： | 研究全麻药物与金属离子相互作用,有助于在分子与电子结构水平上探讨全麻药物的作用机理.运用HF和密度泛函B3LYP等方法,在不同基组水平上优化二价金属离子(Mg2+、Ca2+)和一价金属离子(Na+、K+)与全麻药物2,6-二异丙基苯酚复合物体系的可能构型,表明复合物能量最低的构型为金属离子与苯环所在平面近似垂直,频率计算结果表明该结构为稳定结构.金属离子与异丙酚结合时,电子从异丙酚向金属离子转移,形成电荷转移复合物.如果金属离子所带电荷相同时,其半径越小与异丙酚的相互作用越大,形成的金属离子复合物越稳定.通过热力学函数计算,熵变(△S)、焓变(△H)和自由能(△G)的变化都有利于形成金属离子复合物.
|
| 关 键 词： | 金属离子 异丙酚 相互作用 量子化学 |
Theoretical study of the interaction between general anaesthetic-propofol and metal cations |
| |
| Dong Xueling,Xia Huimin,Zhang Weiping,Zhang Shihai,Wang Hong.Theoretical study of the interaction between general anaesthetic-propofol and metal cations[J].Computers and Applied Chemistry,2009,26(5). |
| |
| Authors: | Dong Xueling Xia Huimin Zhang Weiping Zhang Shihai Wang Hong |
| |
| Affiliation: | 2*;1*;1.School of Chemistry and Chemical Engineering;2.Department of Anesthesia of Union Hospital of Tonji Medical College;Huazhong University of Science and Technology;Wuhan;430074;Hubei;China |
| |
| Abstract: | The investigation on the interaction of metal cations and propofol(P) was helpful to the clarity of the mechanism of the anesthesia. Ab initio Hartree-Fock and density-functional theory B3LYP methods with different basis sets were used to optimize the possible geometries of the metal cation(M~(n+)) and the general anesthesia drug-propofol(P)complexes,such as Mg~(2+)-P,Ca~(2+)-P,Na~+-P,K~+- P.The calculation results show that the stable geometries of M~(n+)-P complexes are M~(n+) located above the propofol b... |
| |
| Keywords: | metal cation propofol interaction quantum chemistry |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
