HClO致DNA碱基dG氧化损伤的密度泛函研究  

A DFT studies on the mechanism of HClO oxidativeion damaging dG

作　　者：冯莹柱[1] 王伯初[1] 陈双扣[1] 周太刚[1] 杨丽君[2] 

机构地区：[1]重庆大学生物工程学院,重庆400044 [2]输配电装备及系统安全与新技术国家重点实验室,重庆400044

出　　处：《计算机与应用化学》2008年第5期599-602,共4页Computers and Applied Chemistry

基　　金：重庆大学研究生科技创新基金优博资助项目(200707C180150252)

摘　　要：HClO与碱基dG的反应是致DNA突变的重要原因之一,应用密度泛函理论研究HClO致DNA碱基dG氧化损伤的的反应机理,在DFT(BLYP/GGA)水平上将反应过程中主要反应物、产物的几何构型全优化,确认中间体和过渡态,计算了反应路径的能量。尤其详细分析致癌氧化物1-oxo-dG→dS的转变过程,找到了转变机制。The reaction of HC10 with dG is one of the most important reasons of DNA mutation. The mechanism of HC10 oxidative damaging dG has been studied by means of density function theory. At the level of DFT（BLYP/GGA） , the structures of reactant, product were optimized. The difference of charge population of dG ring is the main reason of electrophilic f（-） attacking by HC10. As show, there are two main reaction paths for this reaction and it passes through coordination of dG to dS, dG to 1-CI-dG. Through theoretic a- nalysis, the transition state and intermediate product were found, confirmed the domination reaction paths, by calculating the thermodynamics energy. In particular, using infrared spectrum and vibrational mode analysis method, elucidate the transition process of 1-oxo- dG→dS which are the main oxidative product can cause cancer, find the transition mechanism.

关 键 词：HCIO 鸟嘌呤(dG) 氧化损伤 密度泛函 

分 类 号：Q526[生物学—生物化学]