钴(Ⅲ)多吡啶配合物与DNA对接性质的理论研究  

Theoretical study on docking properties of cobalt(Ⅲ)polypyridyl complexes with DNA

作　　者：苗青青[1] 

机构地区：[1]池州学院化学与材料工程学院,安徽池州247000

出　　处：《化学研究》2016年第2期161-164,共4页Chemical Research

摘　　要：采用密度泛函理论,在真空和溶液中对两个钴多吡啶配合物的几何结构进行了优化,结果表明在溶液中优化的几何结构和实验结果吻合较好.以在溶液中优化的几何结构为基础,运用对接软件Dock 6.0,把这两个钴(Ⅲ)多吡啶配合物对接到DNA碱基对中,从总体模型上,研究钴(Ⅲ)多吡啶配合物与DNA碱基对作用的部位,并详细解释了配合物1与DNA键合常数大于配合物2的原因.Full geometry optimizations of two polypyridyl complexes have been carried out in vacuum and in aqueous solution using the density functional theory（DFT）.The results show that the optimized geometric structures in aqueous solution are in considerable agreement with the experimental results.On the basis of the DFT optimized ground geometry in aqueous solution,the two Co（Ⅲ）polypyridyl complexes were docked with DNA base pairs using docking software Dock 6.0.The interaction sites on DNA of these complexes were deeply studied based on the whole DNA-complex model and the trend in DNA-binding affinities,i.e.,Kb（1）〉 Kb（2）,was reasonably explained.

关 键 词：钴多吡啶配合物 电子结构 对接模型 

分 类 号：O641.121[理学—物理化学]