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密度泛函研究不同价态金属离子与谷胱甘肽相互作用

刘建华1,2,李燕1,王海军1*   

  1. (1.江南大学化工与材料工程学院 无锡 214122;2.宜宾学院化学与化工学院 宜宾 644000)
  • 收稿日期:2012-10-04 修回日期:2012-10-16 出版日期:2013-08-10 发布日期:2013-08-10
  • 通讯作者: 王海军，教授; Tel:0510-85917090; Fax:0510-89880685; E-mail:wanghj329@outlook.com; 研究方向：应用量子化学
  • 基金资助:
    四川省教育厅科研（12ZB350）江南大学博士生科研基金（JUDCF11033）资助项目

Interactions Between Chromium Cations with Different Oxidation State and Glutathione Studied by Density Function Theory

LIU Jianhua1,2, LI Yan1, WANG Haijun1*   

  1. (1.School of Chemical and Material Engineering,Jiangnan University,Wuxi 214122,China;
    2.School of Chemistry and Chemical Engineering,Yibin University,Yibin 644000,China)
  • Received:2012-10-04 Revised:2012-10-16 Published:2013-08-10 Online:2013-08-10
  • Contact: Haijun Wang

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摘要： 采用密度泛函DFT/B3LYP方法，研究了在气相和生物环境内稳定存在的2种构型的还原型谷胱甘肽（GSH）与不同价态金属铬离子(Cr2+,Cr3+,Cr6+)相互作用。 金属离子的电荷越高、半径越小，与GSH结合能越大，使GSH的变形程度也越大。 金属Cr6+在气相和液相条件与GSH作用均促使了GSH的骨架断裂，末端羧基发生脱羧。 Cr3+和Cr2+与气相中性和液相两性离子结构的GSH分子相互作用均形成了9种稳定的复合物，与气相计算结果相比，考虑溶剂化效应之后，金属离子与GSH两性离子作用的结合能要比与在气相条件下中性的GSH相互作用能大大降低。

关键词: 铬离子, 谷胱甘肽, 密度泛函

Abstract: The interactions between chromium cations(Cr2+,Cr3+,Cr6+) and reduced glutathione(GSH) were systematically investigated employing the density functional theory DFT/B3LYP, and the structures of GSH prevalent in both gas and aqueous phases were taken into account. The results showed that:the higher of the charge and smaller of radius of the metal cation are, the larger of the deformation energy of GSH and the binding energy between metal ions and GSH are. The Cr6+ cation might promote the skeleton structure broken and catalyze the decarboxylation reaction of GSH. The interactions between Cr2+ or Cr3+ and GSH in both gas and liquid phase gave nine stable complexes. Comparing with the results gained in gas, the aqueous environment caused a considerable reduction of the binding energies.

Key words: chromium cations, glutathione, Density functional theory

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