白蔻–砂仁药对治疗慢性萎缩性胃炎分子机制探讨

Molecular Mechanism of Amomi Fructus—Amomi Fructus Rotundus for Chronic Atrophic Gastritis

摘要: 目的：通过网络药理学及分子对接技术探讨白蔻–砂仁药对治疗慢性萎缩性胃炎的作用机制。方法：借助TCMSP、TCMID、ETCM等数据库检索筛选出白蔻–砂仁药对的化学成分，通过Swiss Target Prediction数据库检索化合物的潜在靶点信息，从OMIM、Genecards、TTD中获取慢性萎缩性胃炎的疾病相关基因，应用Venny 2.1线上作图平台将两者进行映射得到交集基因。运用Cytoscape构建“药物–活性成分–作用靶点”网络，使用R软件进行基因本体(GO)功能富集分析和基因相互作用(KEGG)通路富集分析，预测其作用机制。将“药物–活性成分–作用靶点”网络中degree排名较前的4个化合物与部分靶点进行分子对接，进一步验证预测结果的可靠性。结果：经过“药物–活性成分–作用靶点”网络的构建，发现关键靶点涉及BCL2、CASP9、PTGS1、CASP3、PGR等蛋白。GO分析的生物学过程条目与炎症、免疫以及神经递质水平调节有密切联系。KEGG通路富集结果主要与神经调节、免疫炎症、内分泌调节等方面相关。结论：通过网络药理学和分子对接技术，为阐释白蔻–砂仁治疗慢性萎缩性胃炎的作用机制提供了科学依据，白蔻–砂仁药对可能通过抑制肠化生、保护胃黏膜等发挥治疗慢性萎缩性胃炎的作用。

Abstract: Objective: To explore the therapeutic mechanism of Amomi Fructus and Amomi Fructus Rotundus herbal pair in treating chronic atrophic gastritis using network pharmacology and molecular docking techniques. Methods: Chemical components of the herbal pair were screened using databases such as TCMSP, TCMID, and ETCM. Potential targets of the compounds were retrieved from the Swiss Target Prediction database. Disease-related genes for chronic atrophic gastritis were obtained from OMIM, Genecards, and TTD. Venny 2.1 online diagramming platform was applied to map and intersect the two sets of genes. A “drug-active components-target” network was constructed using Cytoscape, and R software was employed for Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis to predict the mechanism of action. Molecular docking was performed with four compounds ranking high in degree from the “drug-active components-target” network and some targets to further validate the reliability of the predicted results. Results: The construction of the “drug-active components-target” network revealed key targets including BCL2, CASP9, PTGS1, CASP3, PGR, and other proteins. GO analysis showed biological processes closely related to inflammation, immunity, and neurotransmitter level regulation. KEGG pathway enrichment results were primarily associated with neural regulation, immune inflammation, and endocrine regulation. Conclusion: Network pharmacology and molecular docking techniques provided a scientific basis for elucidating the therapeutic mechanism of Amomi Fructus and Amomi Fructus Rotundus in treating chronic atrophic gastritis. The herbal pair may exert its therapeutic effects by inhibiting intestinal metaplasia and protecting gastric mucosa.