基于GC-MS及网络药理学的肿痛洗剂作用机制研究

Study on the mechanism of Zhongtong Xiji based on GC-MS and network pharmacology

目的探讨肿痛洗剂的消炎止痛作用机制。方法采用气相色谱-质谱联用(GC-MS)法分析肿痛洗剂的挥发性成分;利用TCMSP等数据库预测主要化合物靶点,运用GeneCards数据库抓取消炎止痛的相关靶点,采用STRING数据库构建蛋白相互作用网络发现核心靶点,使用DAVID数据库进行GO和KEGG富集分析,利用Cytoscape 3.6.0软件构建“成分-靶点-通路”网络图。结果从肿痛洗剂中鉴定了53个挥发性成分,筛选出阿魏酸、大黄酚、大黄素等8个主要活性成分,蛋白互作网络显示TNF、IL-6、INS、TP53、CTNNB1、IL-1β、VEGFA、MAPK3等核心靶点,涉及HIF-1、PI3K-Akt、IL-17等信号通路。结论本研究初步揭示了肿痛洗剂的主要挥发性活性成分及其消肿止痛作用机制,为后继研究提供参考。

Objective To explore the volatile components and anti-inflammatory and analgesic mechanism of Zhongtong Xiji.Methods Volatile components were analyzed by GC-MS.TCMSP,Pubchem and Swiss Target Prediction databases were used to predict the corresponding targets of the main components.GeneCards was used to collect targets related to pain and inflammation,and Venny diagram was used to reveal the common targets.Using string database to construct protein interaction network and find the core target.GO and KEGG enrichment analysis were performed by DAVID database,and the″component-target-pathway″network diagram was constructed by Cytoscape 3.6.0 software.Results A total of 53 compounds were identified,and 8 main active compounds such as ferulic acid,chrysophanol and emodin were screened.PPI showed the core targets such as TNF,IL-6,INS,TP53,CTNNB1,IL-1β,VEGFA,MAPK3,involving signal pathways such as HIF-1,PI3K-Akt and IL-17.Conclusion In this study,the main chemical components of Zhongtong Xiji were identified and predicted.