基于网络药理学和分子对接技术研究当归–川芎治疗骨折的作用机制  

The action mechanism of Danggui-Chuanxiong on fractures based on network pharmacology and molecular docking technology

作　　者：王昊翔 江树连[2] 袁杰 朱磊[2] WANG Haoxiang

机构地区：[1]安徽中医药大学第一临床医学院,安徽合肥230031 [2]安徽中医药大学第一附属医院,安徽合肥230031

出　　处：《中医临床研究》2025年第1期15-22,共8页Clinical Journal Of Chinese Medicine

基　　金：安徽省高等学校科学研究项目(2023AH040109)。

摘　　要：目的:采用网络药理学和分子对接技术对当归–川芎治疗骨折的作用机制进行研究,为当归–川芎在骨折防治中的应用提供理论依据。方法:从中药系统药理学数据库与分析平台(TCMSP)获取当归–川芎的有效成分和靶点,通过Gene Cards数据库获取有关骨折愈合的所有靶点,并使用Venny 2.1.0在线软件绘制二者的交集靶点韦恩图。利用STRING数据库得到蛋白质–蛋白质相互作用数据,并使用Cytoscape 3.9.1构建蛋白质–蛋白质相互作用网络图。利用DAVID数据库进行基因本体论(GO)和京都基因与基因组百科全书(KEGG)通路富集分析,使用微生信平台绘制富集分析气泡图。最后运用Py Rx软件对当归–川芎治疗骨折的有效成分和核心靶点进行分子对接验证。结果:获得当归–川芎有效成分6个和药物作用靶点285个,与5428个骨折相关靶点取交集,获得167个潜在靶点。当归–川芎治疗骨折的有效成分是扁桃醇、杨梅酮、川芎醌、β–谷甾醇、谷甾醇和豆甾醇,核心靶点是SRC原癌基因(SRC Proto–Oncogene,SRC)、信号转导和转录激活因子3(Signal Transducer and Activator of Transcription 3,STAT3)、表皮生长因子受体(Epidermal Growth Factor Receptor,EGFR)、过氧化物酶体增殖物激活受体γ(Peroxisome Proliferator Activated Receptor Gamma,PPARG)、缺氧诱导因子(Hypoxia–inducible Factor,HIF)–1α。当归–川芎治疗骨折的主要通路有癌症信号通路、磷脂酰肌醇3激酶(Phosphatidylinositol 3–kinase,PI3K)–蛋白激酶B(Akt)信号通路、HIF–1信号通路、血管内皮生长因子(Vascular Endothelial Growth Factor,VEGF)信号通路等。当归–川芎主要活性成分与靶点蛋白在分子对接中表现出较好的结合活性。结论:当归–川芎可能通过多个靶点、多条通路治疗骨折,为后续研究提供了理论依据。Objective:The action mechanism of Danggui(Radix Angelicae sinensis)-Chuanxiong(Rhizoma chuanxiong)in the treatment of fractures was studied by network pharmacology and molecular docking technology,so as to provide a theoretical basis for the application of Danggui-Chuanxiong in the prevention and treatment of fractures.Methods:The effective components and targets of Danggui-Chuanxiong were obtained from TCMSP database.All the targets of fracture were obtained from GeneCards database,and a Venn diagram of the intersection targets was drawn by Venny 2.1.0 online software.The protein-protein interaction data was obtained from STRING database,and the protein-protein interaction network diagram was constructed by Cytoscape 3.9.1.DAVID database was used for GO function and KEGG pathway enrichment analyses,and Bioinformatics platform was used to draw enrichment analysis bubble map for visual display.Finally,PyRx software was used to verify the molecular docking of the effective components and core targets of Danggui-Chuanxiong in the treatment of fracture.Results:Six effective components and 285 drug targets of Danggui-Chuanxiong were obtained from the databases,and 167 potential targets were obtained by intersecting with 5428 fracture-related targets.The effective components of Danggui-Chuanxiong in the treatment of fracture were amygdalin,myricetin,chuanxiongquinone,β-sitosterol,sitosterol,and stigmasterol.The core targets included SRC,STAT3,EGFR,PPARG and HIF-1α.The main signaling pathways of Danggui-Chuanxiong in the treatment of fracture included cancer signaling pathway,PI3K-Akt signaling pathway,HIF-1 signaling pathway,VEGF signaling pathway,etc.The main active components of Danggui-Chuanxiong showed good binding activity with target proteins in the molecular docking.Conclusion:Danggui-Chuanxiong may treat fractures through multiple targets and multiple pathways,which provides a theoretical basis for subsequent research.

关 键 词：网络药理学 分子对接 当归–川芎 骨折 作用机制 

分 类 号：R274[医药卫生—中医骨伤科学]