量子化学研究Cd^(2+)、Hg^(2+)、Pb^(2+)与谷胱甘肽相互作用  

Investigation on the interaction of Cd^(2+),Hg^(2+) and Pb^(2+) with glutathione by quantum chemistry calculation

作　　者：刘建华[1,2] 李燕 王海军 

机构地区：[1]宜宾学院化学与化工学院,四川宜宾644000 [2]江南大学化工与材料工程学院,江苏无锡214122

出　　处：《计算机与应用化学》2013年第2期141-146,共6页Computers and Applied Chemistry

基　　金：四川省教育厅科研资助项目(12ZB350);江南大学博士生科研基金资助项目(JUDCF11033)

摘　　要：采用密度泛函DFT/B3LYP方法研究了重金属离子(Cd^(2+),Hg^(2+),Pb^(2+))与生物分子谷胱甘肽相(GSH)互作用位点及形成复合物的结构。结果显示:Cd^(2+)、Hg^(2+)和Pb^(2+)都能与GSH电负性原子(N,S,O)形成9种稳定的复合物,而且与GSH相互作用过程中对S原子表现出很强的结合能力;Cd^(2+)、Hg^(2+)和Pb^(2+)在与GSH结合的过程中不同程度的破坏了GSH分子内氢键,使氢质子发生迁移;pb^(2+)与GSH的结合能最小,但和S原子之间成键的共价性最强;从复合物中金属离子的电子组态分布来看Hg^(2+)有被还原为Hg^+的趋势。The interaction of Cd^2＋, Hg^2＋and Pb^2＋ with glutathione （GSH） was systematically investigated employing the density function theory DFT/B3LYP, the site of interaction and the structure of the complexes were taken into account. The results showed that： Cd^2＋, Hg^2＋and Pb^2＋ exhibited high affinities to the S atom of GSH, and the interaction of metal ions with the electronegative atoms （N, S, and O） of GSH gave nine stable complexes. The intramolecular hydrogen bond was broken or promoted to migrate during the coordination reaction. The binding energy of Pb^2＋ with GSH was lowest among the metals, the bonds between pb^2＋and S had more covalent contribution than that of Cd^2＋ and Hg^2＋. Furthermore, Hg^2＋ had the tendency to be reduced to Hg^＋ during the coordination with GSH.

关 键 词：重金属离子 谷胱甘肽 量子化学 密度泛函 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]