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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (2): 116-122. 上一篇    下一篇

研究论文

手性金属配合物Δ,Λ-[Ru(IP)2dppz]2＋对含G:T错配的环丁烷嘧啶二聚体识别和部分构型修复的分子力学研究

常永龙, 张翠萍, 杨频*   

  1. (山西大学分子科学研究所 化学生物学与分子工程教育部重点实验室 太原 030006)
  • 投稿日期:2006-04-26 修回日期:2006-08-02 发布日期:2007-01-28
  • 通讯作者: 杨频

Molecular Mechanics Study on the Recognition and Partial Structural Repair of Cyclobutane Pyrimidine Dimer Including Double G:T Mis-matched Pairs by the Chiral Metal Complex Δ,Λ-[Ru(IP)2dppz]2＋

CHANG Yong-Long; ZHANG Cui-Ping; YANG Pin*   

  1. (Institute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education, Shanxi University, Taiyuan 030006)
  • Received:2006-04-26 Revised:2006-08-02 Published:2007-01-28
  • Contact: YANG Pin

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环丁烷嘧啶二聚体(Cyclobutane Pyrimidine Dimer, CPD)是紫外线对DNA损伤导致皮肤癌的首要环节, XPC-hHR23B是最早作为对CPD的损伤识别剂的, 但其识别效率很低. 本文首次采用分子力学方法模拟了一种新的手性金属配合物Δ,Λ-[Ru(IP)2dppz]2＋对含G:T错配的CPD双螺旋DNA的识别作用. 模拟结果显示: 金属配合物[Ru(IP)2dppz]2＋的两个手性异构体都对含G:T错配的CPD双螺旋DNA具有识别作用, 识别的过程体现了很强的手性选择性、沟选择性和位点特异性. 同时, 我们发现: 在Λ-[Ru(IP)2dppz]2＋插入到CPD后, 形成CPD的两个T碱基由原来的敞口形状部分地转为近平行状, 使其在构型上得到初步的修复.

关键词: 金属配合物, 环丁烷嘧啶二聚体, 分子模拟, 空间位阻, 静电相互作用

The cyclobutane pyrimidine dimer (CPD) is the chief tache when ultraviolet ray damages DNA that could lead to skin cancer. XPC-hHR23B complex was used as the initial recognition complex of CPD. But its recognition efficiency was very low. This article firstly studied on the recognition of the chiral metal complex Δ,Λ-[Ru(IP)2dppz]2＋ to CPD double helix DNA including double G:T mismatched pairs by molecular modeling. The results revealed that both of two isomers of [Ru(IP)2dppz]2＋could recognize CPD and the interaction was enantioselective, grooveselective and sitespecific. We also found that the shape of two T bases forming CPD changed from mouth shape to approximate parallel shape after Λ-[Ru(IP)2dppz]2＋intercalating DNA. That was the initial conformational repair.

Key words: metal complex, cyclobutane pyrimidine dimer (CPD), molecular modeling, setric hindrance, electrostatic interaction