丹参作用于内皮素转换酶的活性成分虚拟筛选

被引:3
作者
陈少军
崔明超
陈宏降
机构
[1] 浙江医药高等专科学校中药系
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;
D O I
暂无
中图分类号
R284.1 [化学分析与鉴定];
学科分类号
100804 [中药化学];
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。
引用
收藏
页码:48 / 51
页数:4
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