摘要
目的基于网络药理学和分子对接技术研究柴胡-黄芩药对治疗鼻窦炎的作用机制。方法通过TCMSP数据库筛选出柴胡-黄芩药对中的化学成分及其对应靶点,将UniProt数据库筛选的相关药物靶点和Genecards数据库筛选的鼻窦炎疾病靶点相交集;运用STRING平台构建靶蛋白相互作用(PPI)网络;采用Metascape平台对靶点进行GO富集分析,并借助DAVID数据库对靶点进行KEGG富集分析。利用Cytoscape 3.8.0软件构建成分-靶点-通路网络图,最后使用Autodock软件对关键靶点及化合物进行分子对接,选择最佳的结合靶点。结果筛选出相关化合物39个,成分靶点与疾病靶点相交得出92个靶标。其主要活性成分为槲皮素、山奈酚、汉黄芩素、黄芩素、刺槐素、β-谷甾醇这六种。其核心基因为TP53,AKT1,MAPK1,PIK3CG,PTGS2,HSP90AA1等六个。在分子对接中,其主要活性成分与关键靶点对接结果能量均低于-5 kJ/mol。结论通过网络药理学和分子对接系统研究了柴胡-黄芩药对治疗鼻窦炎的潜在有效成分和作用机制,为今后进行深入机制研究提供了依据。
Objective To explore the mechanism of bupleurum and scutellaria herb pairs and their effective active compounds and targets in the treatment of sinusitis.Methods The chemical components and their corresponding targets in the bupleurum-scutellaria drug pair were screened through the TCMSP database,and the relevant drug targets screened in the UniProt database and sinusitis disease targets screened in the Genecards database were intersected.The STRING platform was used to construct a target protein interaction action network.The Metascape platform was used to perform GO enrichment analysis and DAVID was used to perform KEGG enrichment analysis.Cytoscape 3.8.0 software was used to construct a component-target pathway network diagram and Autodock software was used for molecular docking of key targets and compounds to select the best binding target.Results Thirty-nine related compounds were screened out and the component and disease targets were intersected to obtain 92 targets.The main active components were quercetin,kaempferol,wogonin,baicalein,acacetin,and sitosterol.The core genes were TP53,AKT1,MAPK1,PIK3CG,PTGS2,HSP90AA1,and six others.In molecular docking,the energy of the main active components and major targets was lower than-5 kcal/mol.Conclusions Through network pharmacology and the molecular docking system,the potential effective components and mechanism of bupleurum-scutellaria baicalensis for treatment of sinusitis were identified,which provides a basis for future in-depth research of the mechanism.
作者
李清韵
谢慧
李宇思
王露
LI Qingyun;XIE hui;LI Yunsi;WANG Lu(Chengdu University of TCM,Chengdu 610072;China.2.the Affiliated Hospital of Chengdu University of TCM,Chengdu 610075)
出处
《中国比较医学杂志》
CAS
北大核心
2021年第4期44-54,共11页
Chinese Journal of Comparative Medicine
基金
国家自然科学基金青年科学基金项目(81403440)
四川省中医药管理局中医药专项(CJJ2015021)
四川省教育厅项目(CTYX12)。
关键词
网络药理学
柴胡
黄芩
鼻窦炎
作用机制
network pharmacology
bupleurum
scutellaria
sinusitis
mechanism of action
