基于网络药理学及分子对接方法探究舒胸方治疗冠心病的机制研究
Based on Network Pharmacology,the Mechanism of Chest Relief Formula in the Treatment of Coronary Heart Disease was Explored
杨策 1冉珍珍 2龙冰冰 2易东阳 1朱小龙 3陈芸彤 3庞毅 1王文祥1
作者信息
- 1. 重庆三峡医药高等专科学校药学院,重庆 404120;三峡库区道地药材开发利用重庆市重点实验室,重庆 404120
- 2. 重庆三峡医药高等专科学校药学院,重庆 404120;重庆文理学院,重庆 402160
- 3. 重庆三峡医药高等专科学校药学院,重庆 404120
- 折叠
摘要
目的:研究舒胸方治疗冠心病(CHD)的分子机制.方法:应用TCMSP获取舒胸方中红花、川芎、三七的化学成分,GeneCards和OMIM数据库预测舒胸方活性成分和冠心病靶点;用STRING数据库绘制成分-靶点PPI网络图;以Cytoscape软件绘制"成分-靶点-疾病"网络图,对于所获得的靶点和化合物分子信息应用微生信平台分别再进行GO和KEGG富集分析;使用PDB、Pubchem数据库和AutoDockTools软件对舒胸方核心化合物和CHD核心靶点进行分子对接.结果:筛得舒胸方中497个化学成分及8408个CHD的相关靶点;PPI网络分析获取353个交集靶点后,根据Degree值得到30个核心靶点,其主要核心靶点包括SRC、STAT3、PIK3R1等.GO功能富集分析得到112条与生物过程相关条目、102条与分子功能相关条目、63条与细胞组分相关条目(P＜0.05),KEGG通路富集分析得到P13K-Akt、MAPK等164条通路(P＜0.05)分子对接结果显示木脂素与SRC,6-羟基黄酮与STAT3,杨酶酮与PIK3R1具有较高的对接活性.结论:舒胸方的多种活性成分,如木脂素,6-羟基黄酮,杨酶酮可能通过抑制SRC,STAT3、PIK3R1的基因表达进而调控PI3K-AKT、MAPK等信号通路来治疗CHD.
Abstract
Objective:To study the molecular mechanism of Chest Relaxation in the treatment of coronary heart disease(CHD).Methods:TCMSP was used to obtain the chemical components of safflower,Chuanxiong and Panax notoginseng in Shu Chest Fang,and the active ingredients and coronary heart disease targets of Shu Chest Fang were predicted by GeneCards and OMIM databases;The component-target PPI network diagram was plotted using the STRING database;The"component-target-disease"network diagram was drawn by Cytoscape software,and the micro-bioinformatics platform was used to perform GO and KEGG enrichment analysis for the obtained target and compound molecular information;PDB,Pubchem database,and AutoDockTools software were used to molecularly dock the core compounds of Chest Relaxation Fang and the core targets of CHD.Results:497 chemical components and 8408 CHD-related targets were screened;After 353 intersecting targets were obtained by PPI network analysis,30 core targets were found according to Degree,and the main core targets included SRC,STAT3,PIK3R1,etc.GO functional enrichment analysis showed that 112 items related to biological processes,102 items related to molecular function,and 63 items related to cellular components were obtained(P＜0.05);KEGG pathway enrichment analysis showed 164 pathways including P13K-Akt and MAPK(P＜0.05),The molecular docking results showed that lignans and SRC,6-hydroxyflavones and STAT3,and ponylase ketones had high docking activity with PIK3R1.Conclusion:A variety of active ingredients such as lignans,6-hydroxyflavonoids,and syrylase ketones may treat CHD by inhibiting the gene expression of SRC,STAT3,and PIK3R1,thereby regulating PI3K-AKT,MAPK and other signaling pathways.
关键词
舒胸方/网络药理学/冠心病/分子对接/作用机制Key words
shuxiong prescription/network pharmacology/coronary heart disease/molecular docking/action mechanism引用本文复制引用
基金项目
重庆市教委科学技术研究项目(KJQN202102714)
重庆三峡医药高等专科学校重大项目(XJ2021000301)
出版年
2024
NETL
NSTL
万方数据