目的 采用网络药理学技术及分子对接虚拟验证的方法探讨荜铃胃痛颗粒治疗慢性胃炎的作用机制。方法 通过TCMSP、TCMID、ETCM等数据库及文献检索，筛选荜铃胃痛颗粒活性成分和预测靶点，利用GEO数据库、PharmGKB、Gene Card、OMIM数据库筛选出慢性胃炎的相关靶点；采用Cytoscape 3.7.2软件构建“化合物-药物-靶点-疾病”网络图和靶点蛋白相互作用（PPI）网络，基于David数据库进行基因本体（GO）功能和京都基因与基因组百科全书（KEGG）通路富集分析，并对核心成分与靶点进行分子对接。结果 筛选出182个有效成分，1 116个药物靶点，3 443个疾病靶点，根据“化合物-药物-靶点-疾病”网络和PPI网络的拓扑学分析结果，筛选出肿瘤坏死因子（TNF）、白细胞介素-6（IL-6）、蛋白激酶B1（Akt1）、TP53等关键靶点，苯丙氨酸、槲皮素、吴茱萸次碱、山柰酚、四氢小檗碱等核心成分，P＜0.05的GO条目1 134个，KEGG通路186条；分子对接显示关键靶点与核心成分有强烈的关联性。结论 荜铃胃痛颗粒通过苯丙氨酸、槲皮素、吴茱萸次碱、山柰酚等有效成分治疗慢性胃炎。

Objective To discuss the mechanism of Beiling Weitong Granules in treatment of chronic gastritis by using network pharmacological technology and molecular docking. Methods The active components and predicted targets of Beling Weitong Granules were screened through TCMSP, TCMID, ETCM, and other databases and literature retrieval. The related targets of chronic gastritis were screened by GEO database, PharmGKB, GeneCard, and OMIM database. The “compound - drug - target - disease” network diagram and PPI network were constructed using Cytoscape 3.7.2 software. GO function and KEGG pathway were analyzed based on the David database, and the core components were molecule-docked with the target. Results A total of 182 active ingredients, 1 116 drug targets, and 3 443 disease targets were screened out. Key targets such as TNF, IL-6, Akt1, and TP53 were screened out according to the topological analysis results of “compound - drug - target - disease” network and PPI network. The core components of phenylalanine, quercetin, rutaecarpine, kaempferol, canadine were screened. There were 1 134 GO items and 186 KEGG channels with P < 0.05. Molecular docking showed that key targets were strongly correlated with core components. Conclusion Biling Weitong Granules treat chronic gastritis with effective ingredients such as phenylalanine, quercetin, rutaecarpine, and kaempferol.

R285.5

吉林省卫生健康科技技能提升项目（2022LC086）