通讯作者: 文黛薇, 317783673@qq.com

DOI：10.12201/bmr.202511.00084

Exploring the mechanism of Xiaochaihu Decoction combined with Gualou Xiebai in the intervention of gastroesophageal reflux disease with chest tightness based on network pharmacology

• 摘要：目的 借助网络药理学解析小柴胡汤合瓜蒌薤白干预胃食管反流病(Gastroesophageal Reflux Disease,GERD)伴胸闷的潜在机制。方法 以TCMSP、HERB、BATMAN-TCM为数据源，筛选复方的活性成分，筛选标准为口服生物利用度≥30%和类药性≥0.18，确保候选成分具有良好的药代动力学特性。通过整合三库的数据，筛选出有效成分，并进一步通过该三库预测相关作用靶点。所有成分的靶点信息导入UniProt数据库进行标准化处理，以获得小柴胡汤合瓜蒌薤白的潜在作用靶点集。同时，利用GeneCards、Drugbank、MalaCards、OpenTarget数据平台收集与GERD及胸闷相关疾病靶标，通过R平台对药物靶点与疾病靶点进行交集运算，得到交集靶点，并利用Cytoscape3.10.3进行可视化，构建“药物-成分-靶点”多维网络，筛选出主要活性成分。通过STRING数据库构建蛋白互作网络，并筛选核心靶点。利用clusterProfiler软件进行基因本体(Gene Ontology,GO)与京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genemes,KEGG)通路富集分析，筛选出显著的生物学过程和信号通路。将药物、疾病、核心靶点及关键通路导入Cytoscape3.10.3，构建“药物-疾病-靶点-通路”网络，并确定关键核心靶点。最后，通过AutoDock4.2进行分子对接验证，使用Pymol3.5进行三维结构可视化。结果 复方主要效应物含槲皮素、山奈酚、黄芩苷、儿茶素、木犀草素等；关键核心靶标富集于丝裂原活化蛋白激酶3、AKT 丝氨酸/苏氨酸激酶 1、核因子κB亚基1、p53肿瘤蛋白、白介素6等。生物过程涉及对异源生物刺激、氧气水平、脂多糖的反应等;信号通路聚焦脂质与动脉粥样硬化、PI3K-Akt 信号通路、糖尿病并发症中的AGE-RAGE 信号通路等;对接结果显示核心成分与靶蛋白结合能低、构象稳定。结论 该复方可能通过调节炎症-免疫失衡、糖脂代谢紊乱及降低内脏高敏，协同缓解 GERD 合并胸闷。

  关键词： 小柴胡汤; 瓜蒌; 薤白; 胃食管反流病

   

  Abstract: Objective To explore the potential mechanism of Xiaochaihu Decoction combined with Gualou and Xiebai in intervening in Gastroesophageal Reflux Disease (GERD) with chest tightness using network pharmacology. Methods Active ingredients were selected from TCMSP, HERB, and BATMAN-TCM based on oral bioavailability (OB ≥ 30%) and drug-likeness (DL ≥ 0.18). Targets were predicted from these databases and standardized via UniProt. GERD and chest tightness-related disease targets were collected from GeneCards, DrugBank, MalaCards, and OpenTarget. The intersection of drug and disease targets was analyzed using R, and a drug-component-target network was built with Cytoscape. Protein-protein interaction (PPI) networks were constructed with STRING, and core targets were screened. Gene Ontology (GO) and KEGG enrichment analyses identified key biological processes and signaling pathways. A drug-disease-target-pathway network was created, and molecular docking was performed with AutoDock4.2 and visualized in PyMOL3.5. Results Key active compounds included quercetin, kaempferol, baicalin, catechin, and luteolin. Core targets were enriched in MAPK3, AKT1, NF-κB1, p53, and IL-6. Biological processes involved responses to xenobiotics, oxygen, and lipopolysaccharides. Significant pathways included lipids and atherosclerosis, the PI3K-Akt signaling pathway, the AGE-RAGE signaling pathway in diabetic complications. Molecular docking confirmed stable, low-energy binding between core components and target proteins. Conclusion This compound formula may synergistically alleviate GERD with chest tightness by regulating inflammation-immune imbalance, glucose and lipid metabolism disorders, and reducing visceral hypersensitivity.

  Key words: Xiaochaihu Decoction; Gualou; Xiebai; Gastroesophageal reflux disease

  提交时间：2025-11-26

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  1	2025-10-28	10.12201/bmr.202511.00084V1	下载

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