Pt(Ⅱ), Pd(Ⅱ) and Ni(Ⅱ) Complexes Binding to the N(7) Position of Guanine: Influence on the Guanine and Watson-crick GC Base Pair  

作　　者：章志强  周立新  和芹  赵亚英  

机构地区：[1]Department of Chemistry, Fuzhou University, Fuzhou 350002, China [2]Department of Chemistry, Jinan University, Guangzhou 510632, China

出　　处：《Chinese Journal of Structural Chemistry》2005年第1期114-120,共7页结构化学（英文）

基　　金：This project was financially supported by the Natural Science Foundation of Fujian Province (E0200014); the Provincial Education Foundation of Fujian and the Test Foundation of Jinan University

摘　　要：Comprehensive ab initio calculations were performed on the coordination of Pt(II), Pd(II) and Ni(II) adducts to the N(7) of guanine and guanine-cytosine (GC) base pair at the DFT level. The fully optimized geometries of the metal complexes were obtained and the stabilization energies of the interaction between metal adducts and nucleobase were calculated with B3LYP method by using 6-31* basis set for the light atom. While the effective core potential (ECP) is used for metal cation. The results show that both cispalladium and cisnickel cause similar geometric changes of the base pair as cisplatin. For the coordination of metal adducts to guanine, platinum adduct possesses the highest stabilization energy; but the interaction between metal-guanine and cytosine for nickel is larger than that for platinum and palladium. It is worthy to note that hydrolysis effect can also cause significant changes in H-bonds.Comprehensive ab initio calculations were performed on the coordination of Pt(II), Pd(II) and Ni(II) adducts to the N(7) of guanine and guanine-cytosine (GC) base pair at the DFT level. The fully optimized geometries of the metal complexes were obtained and the stabilization energies of the interaction between metal adducts and nucleobase were calculated with B3LYP method by using 6-31* basis set for the light atom. While the effective core potential (ECP) is used for metal cation. The results show that both cispalladium and cisnickel cause similar geometric changes of the base pair as cisplatin. For the coordination of metal adducts to guanine, platinum adduct possesses the highest stabilization energy; but the interaction between metal-guanine and cytosine for nickel is larger than that for platinum and palladium. It is worthy to note that hydrolysis effect can also cause significant changes in H-bonds.

关 键 词：cis-platin (palladium nickel) GC base pair hydrogen bond ab initio nature bond orbital (NBO) 

分 类 号：TQ245.4[化学工程—有机化工] R927.2[医药卫生—药学]