诺氟沙星-DNA复合物的分子动力学模拟  

Molecular Dynamics Simulation of the Norfloxacin-DNA Complex

作　　者：马国正[1] 蒋勇军[2] 俞庆森[2] 

机构地区：[1]华南师范大学化学与环境学院,广州510006 [2]浙江大学宁波理工学院药物分子设计与营养工程重点实验室,宁波315100

出　　处：《化学学报》2007年第4期284-288,共5页Acta Chimica Sinica

基　　金：国家自然科学基金(No.20173050)资助项目.

摘　　要：采用分子模建的方法构建了诺氟沙星-DNA复合物的初始结构,通过2 ns的分子动力学(MD)模拟研究表明:诺氟沙星能够和双螺旋d[ATATCGATAT]_2形成稳定的复合物,药物分子可紧密结合在DNA的小沟区域,并且能够与DNA的鸟嘌呤碱基形成两个稳定的氢键．在分子水平上提供了诺氟沙星直接与双螺旋DNA相互作用的结构及复合物的动态变化情况．Molecular dynamics （MD） simulations were used to investigate the interaction of norfloxacin with the DNA oligonucleotide d[ATATCGATAT]2. The initial binding structure was built with molecular modeling based on the experimental results. A 2 ns MD calculation was performed to study the norfloxacin-DNA complex and the results indicated that norfloxacin was inserted in the minor groove of DNA, binding to the region of duplex TCGA bases. The possible H-bonds between carbonyl and carboxyl group of norfloxacin and amine group of the guanine base support a minor-groove complex for the compound in GC DNA sequence. Molecular dynamics studies complement the structural analysis and provide a clear picture of the norfloxacin-DNA complex.

关 键 词：诺氟沙星 DNA 分子模建 分子动力学模拟 

分 类 号：R914[医药卫生—药物化学]