【摘要】 目的 基于网络药理学与分子对接技术，探讨纾萎方治疗慢性胃炎的作用机制。方法 通过TCMSP数据库、Herb数据库及查阅相关文献获取纾萎方的化合物成分，在PubChem数据库中提取各化合物对应的SMILES号，利用SwissADME平台进行二次筛选，确定纾萎方的活性成分；借助SwissTargetPrediction平台预测纾萎方活性成分的潜在靶点；从GeneCards数据库和OMIM数据库中收集慢性胃炎疾病靶点。取药物与疾病靶点交集，得到纾萎方治疗慢性胃炎的有效靶点，并绘制韦恩图；运用Cytoscape Version 3.7.2软件与STRING数据库构建蛋白互作（PPI）网络，依据拓扑参数筛选核心靶点；利用Metascape平台进行基因本体论（GO）功能及京都基因与基因组百科全书（KEGG）信号通路的富集分析；最后将核心靶点与纾萎方核心活性成分进行分子对接验证。结果 共筛选出纾萎方活性成分178个、潜在靶点993个，获得慢性胃炎疾病靶点1 762个，交集靶点255个。KEGG信号通路富集分析显示，纾萎方治疗慢性胃炎主要通过肿瘤坏死因子（TNF）信号通路、磷脂酰肌醇3激酶-蛋白激酶B(PI3K-Akt)信号通路及细胞凋亡通路等多条信号通路发挥作用，从中筛选出与TNF信号通路密切相关的6个核心靶点，分别是白细胞介素-6(IL-6)、TNF、蛋白激酶B1(AKT1)、白细胞介素-1β(IL-1β)、核因子κB亚基1(NFKB1)、转录因子AP-1亚基（JUN）。分子对接结果显示，TNF与纾萎方中节点度值（Degree值）排名前5的核心活性成分结合能绝对值均为最高。结论 纾萎方可能通过黄芩素等核心活性成分作用于IL-6、TNF、AKT1、IL-1β、NFKB1、JUN等核心靶点，以调控TNF信号通路为核心，协同调节PI3K-Akt信号通路、细胞凋亡通路等多条信号通路，从而发挥对慢性胃炎的治疗作用。本研究揭示了纾萎方“多成分、多靶点、多通路”的整体调节作用特点，为其后续实验探索与临床应用提供了理论依据。更多还原

【Abstract】 Objective To investigate the mechanism of action of Shuwei Formula in the treatment of chronic gastritis based on network pharmacology and molecular docking technology. Methods The compound components of Shuwei Formula were obtained from the TCMSP database, Herb database, and relevant literature. The SMILES numbers corresponding to each compound were extracted from the PubChem database, and secondary screening was performed using the SwissADME platform to identify the active components of Shuwei Formula. The potential targets of the active components of Shuwei Formula were predicted using the SwissTargetPrediction platform. Chronic gastritis disease targets were collected from the GeneCards database and OMIM database. The intersection of drug and disease targets was taken to obtain the effective targets of Shuwei Formula in the treatment of chronic gastritis, and a Venn diagram was drawn. The protein-protein interaction(PPI) network was constructed using Cytoscape Version 3.7.2 software and the STRING database, and core targets were screened based on topological parameters. Gene ontology(GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG) pathway enrichment analysis were performed using the Metascape platform. Finally, molecular docking was performed to verify the core targets with the core active components of Shuwei Formula. Results A total of 178 active ingredients and 993 potential targets were screened from Shuwei Formula, and 1 762 disease targets and 255 intersecting targets were obtained for chronic gastritis. KEGG signaling pathway enrichment analysis revealed that Shuwei Formula primarily exerts its therapeutic effect on chronic gastritis through multiple signaling pathways, including the tumor necrosis factor(TNF) signaling pathway, phosphatidylinositol 3-kinase-protein kinase B(PI3K-Akt) signaling pathway, and apoptosis pathway. 6 core targets closely related to the TNF signaling pathway were identified, namely interleukin-6(IL-6), TNF, AKT serine/threonine kinase1(AKT1), interleukin-1β(IL-1β), nuclear factor κB subunit 1(NFKB1), and transcription factor AP-1 subunit(JUN). Molecular docking results indicated that the absolute values of the binding energies between TNF and the top 5 core active ingredients in Shuwei Formula with the highest degree values were the highest. Conclusion Shuwei Formula may exert its therapeutic effect on chronic gastritis by acting on core targets such as IL-6, TNF, AKT1, IL-1β, NFKB1, and JUN through core active ingredients like baicalein, with a focus on regulating the TNF signaling pathway, while synergistically modulating multiple signaling pathways such as the PI3K-Akt signaling pathway and apoptosis pathway. This study unveils the overall regulatory characteristics of Shuwei Formula, characterized by its "multi-component, multi-target, multi-pathway" approach, providing a theoretical basis for subsequent experimental exploration and clinical application.更多还原