基于网络药理学和分子对接探究银耳治疗便秘的作用机制

To Explore the Mechanism of Tremella fuciformis Ameliorating Constipation by Network Pharmacology Analysis and Molecular Docking

摘要: 目的：探讨银耳改善便秘的潜在活性成分和可能的作用机制。方法：在知网、万方、维普、TCMSP、PubChem、HERB、DisGeNET等数据库检索银耳和木耳潜在活性成分、靶点以及便秘相关靶点。将交集靶点导入STRING和Cytoscape3.10.3软件中进行分析，并利用CytoHCA、CytoHubba和MCODE插件挖掘银耳改善便秘的核心基因。应用DAVID数据库进行GO和KEGG富集剖析，利用Auto Dock Tools-1.5.6和PyMOL软件进行分子对接和可视化分析。结果：得到银耳和木耳活性成分23个，化合物预测靶点402个，便秘靶点7804个，银耳活性成分和便秘交集靶点305个。拓扑学分析后得到10个改善便秘的核心靶点蛋白。GO和KEGG富集分析显示涉及多个生物过程、细胞组分和分子功能。关键信号通路包含AKT1、STAT3、IL6和TNF等。分子对接结果提示活性成分与作用靶点结合效果良好，特别是槲皮素和野黄芩素与AKT1的结合能很低，提示槲皮素和野黄芩素有可能通过调节蛋白激酶B相关信号通路改善便秘。结论：本研究通过网络药理学分析和分子对接发现了银耳多糖之外的重要活性成分，包括榈油酸、槲皮素、野黄芩素、顺式-13-十八碳烯酸和油酸等，这些活性成分可能通过调节STAT3、GAPDH、BCL2、IL6、TP53、TNF、EGFR、AKT1、ESR1和MMP9等靶点改善便秘。这些潜在活性成分和靶点在过去的相关研究中涉及较少，值得深入研究。

Abstract: Objective: To explore the potential active ingredients and possible mechanisms of Tremella fuciformis in improving constipation. Method: Search for potential active ingredients, targets, and constipation related targets of Tremella fuciformis and Auricularia auricula in databases such as CNKI, Wanfang, CQVIP, TCMSP, PubChem, HERB, and DisGeNET. We import the intersection targets into STRING and Cytoscape 3.10.3 software for analysis, and use Cytohuba plugin to explore the core genes that improve constipation in Tremella fuciformis, perform GO and KEGG enrichment analysis using DAVID database, and perform molecular docking and visualization analysis using Auto Dock Tools-1.5.6 and PyMOL software. Results: The results showed that there were 23 active ingredients in Tremella fuciformis and Auricularia auricula, 402 predicted targets for compounds, 7804 targets for constipation, and 305 intersecting targets between Tremella fuciformis active ingredients and constipation. After topological analysis, 10 core target proteins for constipation improvement were obtained. GO and KEGG enrichment analysis showed involvement in multiple biological processes, cellular components, and molecular functions. The key signaling pathways include AKT1, STAT3, IL6, and TNF. The molecular docking results indicate that the active ingredients have a good binding effect with the target, especially quercetin and baicalein, which have low binding energies with AKT1. This suggests that quercetin and baicalein may improve constipation by regulating the protein kinase B-related signaling pathway. Conclusion: Through network pharmacology analysis and molecular docking, this study identified important active ingredients in addition to Tremella fuciformis polysaccharides, including palmitoleic acid, quercetin, baicalein, cis-13-octadecenoic acid, and oleic acid. These active ingredients may improve constipation by regulating targets such as STAT3, GAPDH, BCL2, IL6, TP53, TNF, EGFR, AKT1, ESR1, and MMP9. These potential active ingredients and targets have been less involved in previous related studies and are worth further investigation.