物理化学学报 >> 2005, Vol. 21 >> Issue (08): 846-851.doi: 10.3866/PKU.WHXB20050805

研究论文 上一篇    下一篇

铂配合物与DNA碱基对间相互作用的理论研究

和芹; 周立新   

  1. 暨南大学化学系,广州 510632; 福州大学化学系,福州 350002
  • 收稿日期:2004-12-01 修回日期:2005-01-24 发布日期:2005-08-15
  • 通讯作者: 周立新 E-mail:tlzhou@jnu.edu.cn

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

HE Qin; ZHOU Li-xin   

  1. Department of Chemistry, Jinan University, Guangzhou 510632; Department of Chemistry, Fuzhou University, Fuzhou 350002
  • Received:2004-12-01 Revised:2005-01-24 Published:2005-08-15
  • Contact: ZHOU Li-xin E-mail:tlzhou@jnu.edu.cn

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.

关键词: Pt(II)配合物, 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)

Abstract: 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 ΔE2 well predicated strength of the H-bond in the base pair.

Key words: Pt (II) adduct, Pd (II) adduct, Ni (II) adduct, Base pair, Hydrogen bond, HF method, DFT