天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (增刊2): 109-118.

• 数据研究 • 上一篇    下一篇

基于网络药理学及分子对接的三黄泻心汤抗细菌感染机制研究

徐明鑫1,陈双扣1*,谭小庆1,唐倩1,任风鸣2   

  1. 1重庆科技学院 化学化工学院,重庆401331;2重庆市药物种植研究所,重庆408435
  • 出版日期:2021-12-28 发布日期:2021-11-23
  • 基金资助:
    重庆市科技局鲁渝科技合作项目(cstc2020jscx-lyjsA0030)

Study on anti-bacterial infection mechanism of Sanhuangxiexin decoction based on network pharmacology and molecular docking

XU Ming-xin1,CHEN Shuang-kou1,TAN Xiao-qing1,TANG Qian1,REN Feng-ming2   

  1. 1Department of Chemistry and Chemical Engineering,Chongqing University of Science and Technology,Chongqing 401331,China;  2Institute of Medicinal Plant Cultivation,Chongqing 408435,China

  • Online:2021-12-28 Published:2021-11-23

摘要: 基于网络药理学及分子对接技术探寻三黄泻心汤治疗细菌感染的作用机制。通过TCMSP数据库检索三黄泻心汤的活性成分和作用靶点,与OMIM、GeneCards数据库获得的细菌感染相关的靶点进行比对,筛选出三黄泻心汤治疗细菌感染的潜在作用靶点;利用STRING数据库和Cytoscape3.7.2软件构建蛋白互作网络并进行拓扑学分析;采用DAVID数据库进行GO和KEGG富集分析;最后运用AutoDock-Vina软件对主要活性成分和关键靶点进行分子对接研究。结果表明,三黄泻心汤中治疗细菌感染的活性成分46个,靶点83个;5个主要活性成分为槲皮素、黄芩素、汉黄芩素、刺槐素和芦荟大黄素,关键靶点RAF1、RELA、PRKCA、CCND1和GSK3B通过调控MAPK、TNF、NF-κB、Toll样受体等信号通路发挥治疗作用;分子对接结果显示三黄泻心汤的主要活性成分与关键靶点均有很好的结合作用。本文初步探索了三黄泻心汤的活性成分和作用靶点,为探究其抗细菌感染作用机制奠定了基础。


关键词: 三黄泻心汤, 细菌感染, 网络药理学, 分子对接, 作用机制

Abstract:

To explore the mechanism of Sanhuangxiexin decoction in the treatment of bacterial infection based on network pharmacology and molecular docking technology.The active ingredients and action targets of Sanhuangxiexin decoction were searched by TCMSP database.The potential action targets of Sanhuangxiexin decoction in the treatment of bacterial infection were screened out by comparing with the targets related to bacterial infection in OMIM and GeneCards databases.STRING datebase and Cytoscape 3.7.2 software were used to construct the protein interaction network and perform topological analysis.GO and KEGG enrichment analysis were performed by using DAVID bioinformatics database.Molecular docking of main active ingredients and key targets was finally performed using Autodock-vina software.The results showed that 46 active ingredients and 83 targets of Sanhuangxiexin decoction for the treatment of bacterial infection.The 5 main active ingredients were quercetin,baicalein,wogonin,acacetin and aloe-emodin.The key targets RAF1,RELA,PRKCA,CCND1 and GSK3B played therapeutic roles by the regulation of MAPK,TNF,NF-κB,Toll-like receptors and other signaling pathways.The molecular docking results showed that the main active ingredients of Sanhuangxiexin decoction had good binding effects with the key targets.In this paper,the active ingredients and action targets of Sanhuangxiexin decoction were preliminarily explored,which laid a foundation for exploring the mechanism of its anti-bacterial infection.

Key words: Sanhuangxiexin decoction, bacterial infection, network pharmacology, molecular docking, mechanism

中图分类号:  R966