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.
参考文献
| [1] | Chen D,Ray A K.Removal of Toxic Metalions from Wastewater by Semiconductor Photocatalysis[J].Chem Eng Sci,2001,56:1561-1570. |
| [2] | Brown P A,Gill S A,Allen S J.Metal Removal from Wastewater Using Peat[J].Water Res,2000,34:3907-3916. |
| [3] | Paiva L B,Oliveira J G,Azevedo P A,et al.Ecophysiological Responses of Water Hyacinth Exposed to Cr3+ and Cr6 +[J].Environ Exp Bot,2009,56:403-409. |
| [4] | Dhir V.Comparison in the Toxicities of Cuporous and Cupric Ion Salts on the Various Organs of Ratus Norvegicus and Its Comparison with the Lead[J].Indian J Forensic Med Toxicol,2012,6:135-138. |
| [5] | Lioyd D R,Phiiiips D H.Oxidative DNA Damage Mediated by Copper,Iron and Nickei Fenton Reactions:Evidence for Site-specificmechanisms in the Formation of Doubie-strand Breaks,8-Hydroxydeoxyguanosine and Putative in Trastrand Cross-links[J].Mutat Res,1999,424:23-36. |
| [6] | Izzotti A,Bagnasco M,Camorano A,et al.DNA Fagmentation,DNA-Protein Crossiinks,32p Postiabeied Nucieotidic Modification,and 8-Hydroxy-2'-deoxyguanosine in the Lung but Not in the Liver of Rats Receiving Intratracheai Instiiiations of Chromium.Chemoprevention by Orai N-Acetyicysteine[J].Mutat Res,1998,400:233-244. |
| [7] | RUAN Jianming,Grant M H,HUANG Boyun.Approach of Metal Cytotoxicity (Ⅱ)[J].Mater Sci Eng Powder Metall,2001,6(2):94-103(in Chinese).阮建明,Grant M H,黄伯云.金属毒性研究(Ⅱ)[J].粉末冶金材料科学与工程,2001,6(2):94-103. |
| [8] | ZENG Shaohan,RUAN Xiangyuan,CAI Mingzhao.Progress of the Research on the Interaction of Glutathione with Metal Ions[J].Chinese J Public Health,2009,25(7):882-884(in Chinese).曾绍汉,阮湘元,蔡明招.谷胱甘肽与金属离子相互作用研究进展[J].中国公共卫生,2009,25(7):882-884. |
| [9] | Becke A D.Basis-set-free Density-functional Quantum Chemistry[J].Int J Quant Chem,1989,36:599-609. |
| [10] | Kohn W,Becke A D,Parr R G.Density Functional Theory of Electronic Structure[J].J Phys Chem,1996,100(31):12974-12980. |
| [11] | Lee C,Yang W,Parr G R.Development of the Colle-Salvetti Correlation-energy Formula into a Functional of the Electron Density[J].Phys Rev B,1988,37:785-790. |
| [12] | Matecki J G,Kruszynski R.The New Arsine Ruthenium(Ⅲ) Complex with Pyrazole Ligand[J].Struct Chem,2010,21:637-641. |
| [13] | Marino T,Toscano M,Russo N,et al.Structural and Electronic Characterization of the Complexes Obtained by the Interaction Between Bare and Hydrated First-Row Transition-Metal Ions (Mn2+,Fe2+,Co2+,Ni2+,Cu2 +,Zn2+) and Glycine[J].J Phys Chem B,2006,110:24666-24673. |
| [14] | Wang W,Yang S H,Wang J,et al.Study of Complexeation Between Cyclofructuans and Alkali Metal Cations by Electrospray Ionization Mass Spectrometry and Density Functional Theory Calculations[J].Int J Mass Spectrom,2010,191:118-124. |
| [15] | Hay P J,Wadt W R.Ab Initio Effective Core Potentials for Molecular Calculations[J].J Chem Phys,1985,82 (299):270-276. |
| [16] | Boys S F,Bemardi F.Some Procedures with Reduced Errors[J].Mol Phys,1970,19:533-566. |
| [17] | Duijneveldt F B,Duijneveldt-van de Rijdt J G C M van,Lenthe J H van.State of the Art in Counterpoise Theory[J].Chem Rev,1994,94:1873-1885. |
| [18] | Amovilli C,Barone V,Cammi R,et al.Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model[J].Adv Quant Chem,1998,32:227-261. |
| [19] | Frisch M J,Trucks G W,Schlegel H B,etal.Gaussian03,Revision A.7,Pittsburgh:Gaussian,Inc.,2003. |
| [20] | Lampela O,Juffer A,Rauk A H.Conformational Analysis of Glutathione in Aqueous Solution with Molecular Dynamics[J].Chem Phys Lett,2011,507:168-173. |
| [21] | Ko Y J,Wang H,Li X,et al.Intrinsic Neutral and Anionic Structures of Glutathione[J].Chem Phys Chem,2009,10:3097-3100. |
| [22] | Rauk A,Armstrong D A,Berges J.Glutathione Radical:Intramolecular H Abstraction by the Thiyl Radical[J].Can J Chem,2011,79:405-417. |
| [23] | Ding V Z Y,Dawson S S H,Lau L W Y,et al.A Computational Study of Glutathione and Its Fragments:N-Acetylcisteinylglycine and[Gamma]-glutamylmethylamide[J].Chem Phys Lett,2011,507:168-173. |
| [24] | Liu J,Xia X,Li Y,et al.Theoretical Study on the Interaction of Glutathione with Group IA(Li +,Na+,K +),Ⅱ A(Be2+,Mg2+,Ca2+) and ⅢA(Al3+) Metal Cations[J].Struct Chem,2012,12(1):1-11. |
| [25] | YUE Lei,ZHOU Yinzhuang.Chromium Complexes with Cleaving DNA Activity[J].Prog Chem,2009,21:2093-2099(in Chinese).岳蕾,周荫庄.具有切割DNA活性的铬配合物[J].化学进展,2009,21:2093-2099. |
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