丹参作用于内皮素转换酶的活性成分虚拟筛选

陈少军; 崔明超; 陈宏降

doi:10.13422/j.cnki.syfjx.2014140048

您当前的位置：

首页 >

文章列表页 >

丹参作用于内皮素转换酶的活性成分虚拟筛选

工艺与制剂 | 更新时间：2024-01-04

- 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
- 中国实验方剂学杂志 2014年20卷第14期页码：48-51
- 作者机构：
- 作者简介：
- 基金信息：
  
  浙江省教育厅高校科研项目（Y201330180）
- DOI：10.13422/j.cnki.syfjx.2014140048
  中图分类号： R284.1
- 纸质出版日期：2014
- 稿件说明：
移动端阅览
陈少军, 崔明超, 陈宏降. 丹参作用于内皮素转换酶的活性成分虚拟筛选[J]. 中国实验方剂学杂志, 2014,20(14):48-51.

CHEN Shao-jun, CUI Ming-chao, CHEN Hong-jiang. Virtual Screening of Active Components from Salviae Miltiorrhizae Radix et Rhizoma for Endothelin Converting Enzyme[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(14): 48-51.
陈少军, 崔明超, 陈宏降. 丹参作用于内皮素转换酶的活性成分虚拟筛选[J]. 中国实验方剂学杂志, 2014,20(14):48-51. DOI： 10.13422/j.cnki.syfjx.2014140048.

CHEN Shao-jun, CUI Ming-chao, CHEN Hong-jiang. Virtual Screening of Active Components from Salviae Miltiorrhizae Radix et Rhizoma for Endothelin Converting Enzyme[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(14): 48-51. DOI： 10.13422/j.cnki.syfjx.2014140048.

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。

Abstract

Objective: To screen active components from Salviae Miltiorrhizae Radix et Rhizoma which acted on endothelin converting enzyme(ECE-1) by virtual technology. Method: Taking active ingredients in Salviae Miltiorrhizae 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 ⅡA 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 Val565

Asn566

Ala567

His607

Glu667 and Arg738 in ECE-1 protein by hydrogen bond;rosmarinic acid connected with Arg145

Val565

Glu608

Asp730 and Arg738 by hydrogen bond;salvianic acid C docked with Val565

Asn566

Ala567

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

Keywords

references

浏览量

209

下载量

CSCD

文章被引用时，请邮件提醒。

提交

工具集

关联资源

丹参活性成分及其复方在治疗神经系统疾病中的研究进展

HPLC同时测定丹参多酚酸中丹酚酸D、迷迭香酸、紫草酸、丹酚酸B的含量

根茎类药材丹参精准煮散饮片的质量评价

不同处理参数对丹参干制效率及活性成分含量的影响