摘要
目的 通过数据挖掘及网络药理学方法探讨广东省中医医院治疗慢性胃炎的用药规律及作用机制.方法 收集2023年3月1～16日广东省中医医院门诊治疗慢性胃炎的中药处方,运用Excel、IBM SPSS Modeler 18.0和SPSS Statistics 27.0软件对处方进行统计分析、关联规则分析及聚类分析.通过TCMSP、OMMI、DisGENET和GeneCards数据库检索核心药物靶点及疾病相关靶点,并通过Venny平台获取疾病与药物的共有靶点.通过String数据库和Cytoscape 3.10.1软件构建"核心药物-活性成分-靶点"网络图及蛋白相互作用网络结构图(PPI).通过Metascape数据库对共有靶点进行GO功能和KEGG通路富集分析.运用AutoDock和PyMOL软件完成分子对接实验.结果 共纳入817张中药处方,涉及333味中药,根据用药频次、关联分析及聚类分析,筛选出半夏、茯苓、厚朴等六味核心药物.网络药理学结果提示槲皮素、山柰酚、驴食草酚等,AKT1、TNF、MMP9等是核心药物治疗慢性胃炎的核心靶点和有效成分,分子对接结果显示美迪紫檀素与核心靶点的结合更为稳定.结论 通过数据挖掘筛选出半夏、茯苓、厚朴等六味核心药物,通过网络药理学分析筛选出槲皮素、山柰酚、驴食草酚等关键活性成分,核心药物可能通过AKT1、TNF、MMP9等核心靶点及癌症通路、AGE-RAGE信号通路、脂质和动脉粥样硬化等信号通路对慢性胃炎起治疗作用.
Abstract
OBJECTIVE To explore the rule and mechanism of drug use in the treatment of chronic gastritis in Guangdong Hospital of Traditional Chinese Medicine through data mining and network pharmacology.METHODS TCM prescriptions for chronic gastritis in the outpatient department of Guangdong Hospital of Traditional Chinese Medicine from March 1,2023 to March 16,2023 were collected.Excel,IBM SPSS Modeler 18.0 and SPSS Statistics 27.0 were used for statistical analysis,association rule analysis and cluster analysis.Core drug targets and disease-related targets were retrieved through TCMSP,OMMI,DisGENET and GeneCards databases,and common targets of diseases and drugs were obtained through Venny platform.The"core drug-active ingredient-target"network diagram and protein interaction network structure diagram(PPI)were constructed using String database and Cytoscape 3.10.1 software.GO function and KEGG pathway enrichment of common targets were analyzed by Metascape database.The molecular docking experiment was completed by using AutoDock and PyMOL software.RESULTS A total of 817 TCM prescriptions involving 333 TCM were included.According to the frequency of use,association analysis and cluster analysis,six core drugs such as Pinellia,Poria and Magnolia officinalis were selected.The results of network pharmacology suggested that quercetin,kaempferol,Vestitol,AKT1,TNF,MMP9,etc.,were the core targets and effective components of the core drugs in the treatment of chronic gastritis.The molecular docking results showed that the binding between Medicarpin and core targets was more stable.CONCLUSION Six core drugs such as Pinellia,Poria and Magnolia officinalis are selected through data mining,and key active ingredients such as quercetin,kaempferol and Medicarpin are selected through online pharmacologic analysis.Core drugs may have therapeutic effects on chronic gastritis through core targets such as AKT1,TNF,MMP9,cancer-related pathways,AGE-RAGE signaling pathways,lipid and atherosclerosis signaling pathways.
维普
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