摘要
目的探讨连苏饮防治胃食管反流病的作用机制。方法在TCMSP数据库中检索获得连苏饮所有中药的活性成分、作用靶标及分子结构,建立数据集;在Gene Card、OMIM数据库筛选胃食管反流病的靶标,与连苏饮作用靶标取交集;利用Cytoscape软件构建成分-靶标网络及PPI网络,通过MCODE插件聚类分析获取核心靶标;检索获取核心靶标的晶体结构,借助Auto Dock Tool、Vina软件与化合物分子对接,搜集分析结合能值,佐证连苏饮防治胃食管反流病的合理性。结果经筛选获得连苏饮活性成分28种,靶标176个,疾病靶标3297个,共有靶标111个;PPI及成分-靶标网络分析获得4个靶标聚类网络;利用R(cluster Profiler包)对共有靶标GO、KEGG富集获得P≤0.05的生物学过程62条、信号通路100条,主要涉及细胞因子受体结合、激酶调节活性、受体配体活性、蛋白激酶调节活性、激酶激活因子等生物学过程,以及IL-17信号通路、JAK-STAT信号通路、乙型肝炎、糖尿病并发症中的AGE-RAGE信号通路、PI3K-Akt信号通路、p53信号通路、多种癌症信号通路等;分子对接结果提示核心靶标与主要活性成分有较强的结合性。结论连苏饮的多种活性成分可通过多种复杂途径对胃食管反流病产生治疗作用,其作用机制具有多成分、多靶标、多途径的特点。
Objective To explore the mechanism of Liansu Yin in the prevention and treatment of gastroesophageal reflux disease.Methods The active components,targets and molecular structures of all Chinese herbal medicines of Liansu Yin were retrieved in TCMSP database,and the data set was established.The targets of gastroesophageal reflux disease were screened in GENECARD and OMIM database,and the targets of Liansu Yin were intersected.The component target network and PPI network were constructed by using Cytoscape software,and the core targets were obtained by cluster analysis of MCODE plug-in.The crystal structure of the core targetwas obtained by retrieving,using Auto Dock Tool and Vina software to carry out molecular docking with the compound,collecting and analyzing the affinity value,to prove the rationality of Liansu Yin in the prevention and treatment of gastroesophageal reflux disease.Results A total of 28 kinds of active components,176 targets,3297 disease targets and 111 targets were obtained by screening.Four target clustering networks were obtained by PPI and component target network analysis.A total of 62 biological processes and 100 signal pathways with P≤0.05 were obtained by enrichment of GO and KEGG with R( cluster Profiler) software,mainly involving cytokine receptor binding,kinase regulatory activity biological processes such as receptor ligand activity,protein kinase regulatory activity,kinase activating factor,as well as IL-17 signaling pathway,JAK-STAT signaling pathway,AGE-RAGE signaling pathway in diabetic complications,PI3 K-Akt signaling pathway,p53 signaling pathway,multiple cancer signaling pathways,etc.Molecular docking results indicated that the core target had strong binding with the main active components degree.Conclusion Many active components of Liansu Yin can have therapeutic effect on gastroesophageal reflux disease through many complex ways,and its mechanism hasmulti-component,multi-target and multi-pathcharacteristics.
作者
潘大柱
向阳
PAN Dazhu;XIANG Yang(Department of Traditional Chinese Medicine,Fengjie County Peoples Hospital,Chongqing 404600,China;Medinal Department of Hubei University for Nationalitics,Enshi 445000,Hubei,China)
出处
《实用中医内科杂志》
2020年第10期75-78,I0002,F0003,共6页
Journal of Practical Traditional Chinese Internal Medicine
基金
风湿性疾病发生与干预湖北省重点实验室(湖北民族大学)开放基金(OIR19009A)。
关键词
连苏饮
胃食管反流病
系统药理学
分子对接
Liansu Yin
gastroesophageal reflux disease
systematic pharmacology
molecular docking
