基于超高效液相色谱-质谱技术及网络药理学和分子对接探讨柴芍胃炎颗粒治疗慢性胃炎的有效成分及潜在作用机制

Study on the active components and potential mechanism of action of Chaishao Weiyan Granules in treating chronic gastritis based on ultra-high performance liquid chromatography-mass spectrometry,network pharmacology and molecular docking

目的通过超高效液相色谱-串联质谱技术(UPLC-HR-MS)对柴芍胃炎颗粒的化学成分进行分析,同时采用网络药理学探讨柴芍胃炎颗粒治疗慢性胃炎的作用机制。方法采用UPLC-HR-MS检测柴芍胃炎颗粒的化学成分。借助中药系统药理数据库和分析平台(TCMSP)对柴芍胃炎颗粒的有效成分进行检索,通过OMIM、Drugbank、DisGeNET、GeneCards数据库获取胃炎的相关靶点,构建“中药-有效成分-治疗靶点”网络。借助STRING数据库构建蛋白相互作用网络(PPI)。借助RStudio软件对潜在治疗靶点进行GO富集分析。运用Discovery Studio软件进行分子对接。构建柴芍胃炎颗粒中药-归经网络图。结果通过筛选得到柴芍胃炎颗粒治疗胃炎的潜在治疗靶点134个,其中AKT1、IL6、TNF、TP53、IL1B、CASP3、JUN、PTGS2、MMP9、STAT3等靶点起着重要作用,主要涉及到脂质与动脉粥样硬化信号通路。中药-归经网络图表明柴芍胃炎颗粒的主要作用部位在脾、肝、胃。结论柴芍胃炎颗粒可以通过多成分、多靶点、多途径对胃炎产生治疗作用,为其治疗胃炎的作用机制提供新思路。

Objective To analyze the chemical components of Chaishao Weiyan Granules by ultra-high performance liquid chromatography coupled with high resolution mass spectrometry(UPLC-HR-MS),and apply network pharmacology to explore the mechanism of action of Chaishao Weiyan Granules in treating chronic gastritis.Methods The chemical components of Chaishao Weiyan Granules were determined by UPLC-HRMS.The active components of Chaishao Weiyan Granules were retrieved on the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP).The relevant targets of gastritis were retrieved through OMIM,Drugbank,DisGeNET,and GeneCards databases,and a network of"Chinese medicine-active components-therapeutic targets"was constructed.The protein-protein interaction(PPI)network was constructed with STRING database.GO enrichment analysis of potential therapeutic targets was carried out with the help of RStudio software.Discovery Studio software was utilized for molecular docking.The Chinese medicine-channel tropism network diagram for Chaishao Weiyan Granules was plotted.Results 134 potential therapeutic targets of Chaishao Weiyan Granules for gastritis were obtained through screening,among which AKT1,IL6,TNF,TP53,IL1B,CASP3,JUN,PTGS2,MMP9,STAT3 and other targets play an important role,mainly involving lipid and atherosclerosis signaling pathways.The Chinese medicine-channel tropism network diagram showed that Chaishao Weiyan Granules mainly act on the spleen,liver and stomach.Conclusion Chaishao Weiyan Granules may exert therapeutic effect on gastritis through multiple components,multiple targets and multiple pathways,which provides new ideas for its mechanism of action in treating gastritis.