丹参作用于内皮素转换酶的活性成分虚拟筛选  

Virtual Screening of Active Components from Salviae Miltiorrhizae Radix et Rhizoma for Endothelin Converting Enzyme

作　　者：陈少军[1] 崔明超[1] 陈宏降[1] 

机构地区：[1]浙江医药高等专科学校中药系,浙江宁波315000

出　　处：《中国实验方剂学杂志》2014年第14期48-51,共4页Chinese Journal of Experimental Traditional Medical Formulae

基　　金：浙江省教育厅高校科研项目(Y201330180)

摘　　要：目的:采用虚拟筛选技术对丹参作用于内皮素转换酶(ECE-1)的活性成分进行筛选。方法:选用台湾中医药资料库收集的丹参化学成分为配体,选取ECE-1作为受体,通过Iscreen在线服务器虚拟筛选与ECE-1对接较好的丹参小分子成分,探讨丹参小分子与ECE-1的结合模式,采用Pymol对其复合体进行分子对接分析。结果:丹参酮ⅡA作用ECE-1的文献1篇。在150个丹参小分子成分中,丹酚酸D、迷迭香酸、丹参酸丙匹配打分较高,得分分别为-85.233,-84.195,-82.445。丹酚酸D与ECE-1蛋白的Val565,Asn566,Ala567,His607,Glu667,Arg738形成氢键连接;迷迭香酸与Arg145,Val565,Glu608,Asp730,Arg738形成氢键连接;丹参酸丙与Val565,Asn566,Ala567,His607,Glu667,Arg738形成氢键连接。结论:丹参中的丹酚酸D、迷迭香酸、丹参酸丙可能是丹参作用于ECE-1的活性成分。Objective： To screen active components from Salviae Mihiorrhizae Radix et Rhizoma which acted on endothelin converting enzyme （ECE-1） by virtual technology. Method： Taking active ingredients in Salviae Mihiorrhizae Radix et Rhizoma from traditional Chinese medicine dadabase@ Taiwan as ligands, ECE-1 was chosen as protein receptor for calculation. Iscreen web server was used as virtual screening tool to select small molecule components in Salviae Miltiorrhizae Radix et Rhizoma, which was docked well with ECE-1, binding mode between ECE-1 and small molecule components in Salviae Miltiorrhizae Radix et Rhizoma was discussed, molecular docking analysis of its complex was disposed of Pymol. Result： There was one literature about tanshinone ]] ^ acted on ECE-1. In total 150 small molecule ingredients, there was high score between salvianolic acid D, rosmarinic acid and salvianic acid C matching ECE-1, scores were - 85. 233, - 84. 195 and - 82. 445, respectively. Salvianolic acid D docked with Va1565, Ash566, Ala567, His607, Glu667 and Arg738 in ECE-1 protein by hydrogen bond; rosmarinic acid connected with Arg145, Va1565, Glu608, Asp730 and Arg738 by hydrogen bond; salvianic acid C docked with Va1565, Ash566, AlaS67, His607, Glu667 and Arg738 by hydrogen bond. Conclusion： Salvianolic acid D, rosmarinic acid and salvianic acid C in Salviae Miltiorrhizae Radix et Rhizoma may be active components to ECE-1.

关 键 词：丹参 内皮素转化酶 虚拟筛选 丹酚酸D 迷迭香酸 丹参酸丙 

分 类 号：R284.1[医药卫生—中药学]