Department of Gastroenterology, Zhenjiang Hospital of Traditional Chinese Medicine, Affiliated Hospital of Nanjing University of Chinese Medicine, Zhenjiang, Jiangsu, China.
Medicine (Baltimore). 2024 May 31;103(22):e38224. doi: 10.1097/MD.0000000000038224.
To explore the mechanism of Tiaoqi Xiaowei decoction in the treatment of chronic atrophic gastritis by network pharmacology and molecular docking. The main active components and targets of Tiaoqi Xiaowei decoction were obtained from TCMSP database. The databases of Disgenet, GeneCards, and OMIM were used to obtain chronic atrophic gastritis-related targets. The component-target-disease network was constructed by Cytoscape 3.7.1 software, and the protein-protein interaction network was constructed by String database. The core targets were screened by CytoNCA plug-in. Gene ontology analysis and Kyoto Encyclopedia of Genes and Genome pathway enrichment analysis were performed using the Metascape database. The core components and targets were subjected to molecular docking verification using AutoDock Tools 1.5.6 software, and the binding score was obtained. A total of 48 active components were identified, involving 82 action targets. Core active components such as quercetin, beta-sitosterol, kaempferol, luteolin, and naringenin, and core targets such as AKT1, TP53, VEGFA, TNF, IL6, and PTGS2 were obtained. A total of 188 signaling pathways were screened out, including cancer pathway, PI3K-Akt, IL-17, and TNF signaling pathway. Molecular docking results showed that the key components of Tiaoqi Xiaowei decoction had a favorable binding affinity with key targets. Tiaoqi Xiaowei decoction acts on multiple targets such as AKT1, TP53, VEGFA, TNF, IL6, PTGS2, and synergistically treats chronic atrophic gastritis by regulating inflammatory responses and tumor-related signaling pathways.
运用网络药理学和分子对接方法探讨调气消萎汤治疗慢性萎缩性胃炎的作用机制。从 TCMSP 数据库中获取调气消萎汤的主要活性成分和作用靶点。利用 Disgenet、GeneCards 和 OMIM 数据库获取慢性萎缩性胃炎相关靶点。运用 Cytoscape 3.7.1 软件构建成分-靶点-疾病网络,运用 String 数据库构建蛋白质-蛋白质相互作用网络。运用 CytoNCA 插件筛选核心靶点。运用 Metascape 数据库进行基因本体分析和京都基因与基因组百科全书通路富集分析。运用 AutoDock Tools 1.5.6 软件对核心成分和靶点进行分子对接验证,获取结合分数。共鉴定出 48 个活性成分,涉及 82 个作用靶点。得到槲皮素、β-谷甾醇、山奈酚、木犀草素、柚皮苷等核心活性成分,AKT1、TP53、VEGFA、TNF、IL6、PTGS2 等核心靶点。筛选出 188 条信号通路,包括癌症通路、PI3K-Akt、IL-17 和 TNF 信号通路。分子对接结果表明,调气消萎汤的关键成分与关键靶点具有良好的结合亲和力。调气消萎汤通过调节炎症反应和肿瘤相关信号通路,多靶点、协同作用治疗慢性萎缩性胃炎。