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  

Molecular Mechanics Study on the Recognition and Partial Structural Repair of Cyclobutane Pyrimidine Dimer Including Double G:T Mismatched Pairs by the Chiral Metal Complex Δ,Λ-[Ru(IP)_2dppz]^(2+)

作　　者：常永龙[1] 张翠萍[1] 杨频[1] 

机构地区：[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

出　　处：《化学学报》2007年第2期116-122,共7页Acta Chimica Sinica

基　　金：国家自然科学基金(Nos.20601018;30470408);山西省自然科学基金资助项目.

摘　　要：环丁烷嘧啶二聚体(CyclobutanePyrimidineDimer,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?,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.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 △,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.

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 

分 类 号：O641.4[理学—物理化学]