铂配合物与DNA碱基对间相互作用的理论研究(英文)  

Theoretical Study on the Interaction of Platinum Compounds with DNA Base Pairs

作　　者：和芹[1] 周立新[2] 

机构地区：[1]福州大学化学系,福州350002 [2]暨南大学化学系,广州510632

出　　处：《物理化学学报》2005年第8期846-851,共6页Acta Physico-Chimica Sinica

基　　金：暨南大学科学基金资助项目~~

摘　　要：用量子化学方法研究一系列Pt(II)配合物作用于嘌呤碱基N7位点后对Watson-Crick碱基对AT、GC的影响.计算结果显示铂配体与碱基对AT、GC的作用以静电作用为主,同时极化作用也是影响GC碱基对的重要因素.静电作用极大地增强了铂化嘌呤碱基与嘧啶碱基间的相互作用,而嘌呤碱基与嘧啶碱基间作用与未铂化碱基对作用相近.Pd(II)和Ni(II)的相关研究得到类似的结果.碱基对间氢键作“用二阶微扰能”分析结果与氢键强弱变化一致.The binding of a series of square planar Pt（Ⅱ） adducts on the Watson-Crick base pair AT and GC was investigated using advanced quantum chemical method. The result showed that the AT base pair was mainly influenced by electrostatic effect, the GC base pair was influenced by both electrostatic and polarization effect. The platinated purine and pyrimidine base pair was moderately strengthened, whereas interaction between the purine and pyrimidine base pair was slightly influenced compared with that of the isolated one. Further calculations on the Pd（Ⅱ） and Ni（Ⅱ） analogs showed a similar trend. The natural bonding orbital （NBO） analysis of the second-order perturbative energy AE2 well predicated strength of the H-bond in the base pair.

关 键 词：Pt(Ⅱ)配合食物 Pd(Ⅱ)配合物 Ni(Ⅱ)配合物 碱基对 氢键 HF方法 密度泛函理论(DFT) 

分 类 号：O641.4[理学—物理化学]