基于网络药理学和分子对接技术探讨活血散治疗骨折的作用机制

Mechanism of HuoXue Powder in the Treatment of Fracture Based on Network Pharmacology and Molecular Docking

目的利用网络药理学以及分子对接技术阐释医院制剂活血散治疗骨折的有效成分及作用机制。方法通过TCMSP数据库及文献检索的方式获取并筛选活血散主要成分;借助Pubchem和Swiss Target Prediction数据库获取成分的作用靶点;检索GeneCards和OMIM数据库获取骨折的相关作用靶点;利用Venn 2.1构建韦恩图,获得药物与疾病的交集靶点;采用String平台对交集靶点进行PPI蛋白网络互作,并绘制网络图;采用C ytoscape 3.8.2绘制“药物成分-靶点”网络图。利用Metascape对交集靶点进行GO功能以及KEGG通路富集分析;最后利用MOE软件将主要活性成分与核心靶点进行分子对接。结果活血散治疗骨折涉及复方中多种黄酮类化合物,治疗机制可能与调节H IF-1、VEGF、AMPK等信号通路有关。结论该研究阐释了中药复方活血散治疗骨折的主要活性成分及作用机制,为临床应用提供了理论依据。

OBJECTIVE To elucidate the effective components and mechanism of HuoXue Powder in the treatment of fracture by network pharmacology.METHODS The main components of HuoXue Powder were obtained and screened by TCMSP database and literature search.Pubchem and Swiss Target Prediction database were used to obtain the Target of components.GeneCards and OMIM databases were searched to obtain the targets related to fracture and blood stasis.Venny 2.1 online analysis tool was used to construct Venn diagram to obtain the intersection targets of drugs and diseases.The String platform was used to conduct PPI protein network interaction for the intersection targets,and the network diagram was drawn.Cytoscape 3.8.2 was used to draw the network diagram of“herbs-components”.Metascape was used to perform GO function analysis and KEGG pathway enrichment analysis for intersection targets.Finally,MOE software was used to dock the main active components with the core target.RESULTS HuoXue Powder in the treatment of fracture involves a variety of flavonoids in the compound,and the therapeutic mechanism may be related to the regulation of HIF-1,VEGF,AMPK and other signaling pathways.CONCLUSION This study elucidated the main active components and mechanism of HuoXue Powder in the treatment of fracture,and provided theoretical basis for clinical application.