| 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 |
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| 作者姓名： | 章志强 周立新 和芹 赵亚英 |
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| 作者单位： | ZHANG Zhi-Qianga ZHOU Li-Xin HE Qina ZHAO Ya-Yinga a (Department of Chemistry，Fuzhou University，Fuzhou 350002，China) b (Department of Chemistry，Jinan University，Guangzhou 510632，China) |
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| 基金项目： | 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 |
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| 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.
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| 关 键 词： | Ni（Ⅱ） B3LYP DFT GC ECP |
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