基于网络药理学和分子对接技术探讨虎杖治疗骨质疏松症的作用机制

Exploring the Efficacy of Polygonum cuspidatum in the Treatment of Osteoporosis Based on Network Pharmacology and Molecular Docking Technology

摘要: 目的：利用网络药理学和分子对接技术，探究虎杖治疗骨质疏松症的潜在靶点及分子机制。方法：通过TCMSP获取虎杖的有效成分和潜在靶点，并利用GeneCards以及OMIM数据库检索骨质疏松症的疾病靶点。使用Venny 2.1绘制韦恩图，获得交集靶点。利用Cytoscape 3.10软件，构建“虎杖–成分–靶点–疾病”网络图。将靶点信息导入STRING数据库，构建蛋白质相互作用(PPI)网络。在DAVID数据库中进行GO和KEGG分析。使用AutoDock软件，进行分子对接。结果：筛选出虎杖活性成分10种及潜在靶点204个，骨质疏松症对应的疾病靶点7792个，虎杖和骨质疏松症的交集靶点190个。虎杖治疗骨质疏松症的核心成分是槲皮素、木犀草素、β-谷甾醇等，IL-6、AKT1、IL-1β等为主要核心靶点。KEGG富集主要包括癌症通路、IL-17信号通路、TNF信号通路等。分子对接表明，虎杖主要活性组分与其核心靶标存在良好的结合力。结论：虎杖中有效成分可能通过IL-6、AKT1、IL-1β等重要靶点和信号通路，达到治疗骨质疏松症的作用。

Abstract: Objective: To study the potent targets and molecules of Polygonum cuspidatum in preventing osteoporosis, we used network pharmacology and molecular docking. Methods: The active compound and potential target data of Polygonum cuspidatum were collected from the TCMSP database. Concurrently, disease targets associated with osteoporosis were retrieved from the GeneCards and OMIM databases. Venny 2.1 Software was utilized to create a Venn diagram to identify the common targets between drugs and disease targets. Then, Cytoscape 3.10 was employed to construct a “drug-active ingredient-target-disease” network, and the STRING database was used to build a protein-protein interaction (PPI) network. Functional enrichment analysis, which included GO and KEGG analysis, was carried out using the DAVID database. Finally, molecular docking was used with AutoDock software to verify the binding affinities between key ingredients and targets. Results: Ten active compounds and 204 potential drug targets were selected from Polygonum cuspidatum, while 7792 disease targets related to osteoporosis were also identified, with 190 intersection targets identified. The core active components of Polygonum cuspidatum for treating osteoporosis include quercetin, rutin, and β-sitosterol, with primary target proteins including interleukin-6 (IL-6), protein kinase Bα (AKT1), and interleukin-1β (IL-1β), as the primary core targets. KEGG enrichment analyses primarily included cancer pathways, IL-17 signaling pathways, and TNF signaling pathways. Molecular docking results indicate that the active components of Polygonum cuspidatum have good binding affinity with its core targets. Conclusion: The active components in Polygonum cuspidatum may exert their therapeutic effects on osteoporosis through key targets and signaling pathways such as IL-6, AKT1, and IL-1β.