基于党参有效成分的凝血酶抑制剂的分子模拟  

Thrombin Inhibitors Molecular Modeling Based on Codonopsis Ingredients

作　　者：杨春 陈盼盼 张静晓 张丽雷 

机构地区：[1]湖北民族学院化学与环境工程学院,湖北恩施445000

出　　处：《山东化工》2017年第18期7-8,共2页Shandong Chemical Industry

基　　金：湖北省教育厅科学技术研究计划项目(B2016095)

摘　　要：以中药党参有效成分为研究对象,使用ADME特性筛选,分子对接和分子动力学方法,研究了与凝血酶的抑制作用。结果表明,筛选出的灌木远志酮A和川芎哚具有较好的对接结果。通过分子动力学方法分别获取了灌木远志酮A和川芎哚与凝血酶结合的稳定结构。两种化合物分别与凝血酶的残基形成了疏水作用和强度不同的氢键,这些基团之间的相互作用是化合物可能具有相应活性的关键因素。川芎哚的抑制能力强于灌木远志酮A,形成氢键的数目及氢键存活率是其稳定性的主要原因。结果可为发现高效的直接凝血酶抑制剂,以及结构改良提供理论参考。The interaction between the active components of codonopsis and thrombin was studied by ADME screening,molecular docking and molecular dynamics. The results showed that the selected Frutinone A and Perlolyrine have better docking results.By molecular dynamics method,the stable structure of the combination of Frutinone A and Perlolyrine with thrombin were obtained. Two compounds with thrombin formed hydrophobic interactions and different strength hydrogen bonding respectively.The interaction between these groups is the key factor that compounds may have corresponding activity. The result shows that the strength of Perlolyrine is higher than that of Frutinone A. The results can provide theoretical reference for the discovery of efficient thrombin inhibitors and structural improvement.

关 键 词：党参 凝血酶 ADME筛选 分子对接 分子动力学 

分 类 号：R973.3[医药卫生—药品]