基于网络药理学和分子对接技术研究四逆胃痛颗粒治疗萎缩性胃炎的作用机制

Study on the Mechanism of Sini Weitong Granule in the Treatment of Atrophic Gastritis Based on Network Pharmacology and Molecular Docking Technology

本研究基于网络药理学和分子对接技术研究四逆胃痛颗粒治疗萎缩性胃炎的作用机制。通过TCMSP数据平台收集四逆胃痛颗粒中药材的主要活性成分,利用GeneCards数据库收集疾病的靶点,使用String网站及Cytoscape3.8.0进行PPI网络分析使用DAVID平台进行GO生物学功能及KEGG通路分析,利用分子对接技术对核心靶点及关键活性成分进行对接验证。结果显示,筛选得到四逆胃痛颗粒活性成分135个,21个核心靶点,其中核心靶点排名靠前的有PTGS2、MAK1和AKT1等。GO及KEGG富集分析结果显示四逆胃痛颗粒可能通过TNF、PI3K/Akt等信号通路来治疗慢性萎缩性胃炎。分子对接结果显示核心靶点与关键成分有较好的结合性。通过网络药理学和分子对接从多个方面预测了四逆胃痛颗粒治疗萎缩性胃炎的作用机制,可为临床的合理应用提供理论依据。

This study is based on the network pharmacology and molecular docking technology to study the mechanism of Sini WeitongGranule in the treatment of atrophic gastritis.The main active components of Sini Weitong granule were collected by the TCMSP data platform,the disease targets were collected by the GeneCards database,the PPI network analysis was carried out by the String website and Cytoscape3.8.0,the GO biological function and KEGG pathway were analyzed by the DAVID platform,and the core targets and key active components were docked and verified by molecular docking technology.The results showed that 135 active components and 21 core targets of Sini Weitong Granule were screened,among which the top core targets were PTGS2,MAK1 and AKT1.The results of GO and KEGG enrichment analysis showed that Sini Weitong Granule may treat chronic atrophic gastritis by acting on TNF,PI3 K/Akt and other signal pathways.The results of molecular docking show that there is a good combination between the core target and the key components.The mechanism of Sini Weitong Granule in the treatment of atrophic gastritis was predicted from many aspects through network pharmacology and molecular docking,which would provide a theoretical basis for the rational clinical application.