基于网络药理学-分子对接研究山茱萸防治冠心病药效物质及作用机制  

Pharmacodynamic Substances and Mechanism of Cornus officinalis in the Prevention and Treatment of Coronary Heart Disease Based on Network Pharmacology and Molecular Docking

作　　者：冯庆梅 FENG Qingmei(College of Chemical Engineering and Biotechnology,Xingtai University,Xingtai,Hebei 054001,China)

机构地区：[1]邢台学院化学工程与生物技术学院,河北邢台054001

出　　处：《邢台学院学报》2025年第2期82-95,共14页Journal of Xingtai University

基　　金：2023年河北省自然科学基金青年项目:基于AMPKα2/PINK1通路研究山茱萸防治冠心病心力衰竭药效物质及作用机制(H2023108006)。

摘　　要：为探究山茱萸防治冠心病药效物质和作用机制,通过文献研究和swissADME筛选出山茱萸中高类药成分,采用网络药理学方法推测山茱萸防治冠心病的核心化学成分、关键靶点及信号通路,并将核心化合物和关键靶点进行分子对接。结果表明:山茱萸中60个高类药成分参与调控251个靶点防治冠心病,其中PIK3R1、HSP90AA1、PIK3CA、F2、CYP3A4、SIRT1、HIF1A、PTGS2、MMP9等是核心靶点;KEGG通路富集分析得到121条通路;分子对接结果显示山茱萸核心活性成分与关键靶点PTGS2、SIRT1、F2、HIF1A、MMP9具有良好的结合性能,其中环烯醚萜类和倍半萜烯类成分结合能均较低。因此,推测山茱萸中萜烯类成分是防治冠心病的关键成分,调控关键靶点,参与HIF-1信号通路、PPAR信号通路、代谢相关通路、胞葬作用等多通路。To study the pharmacodynamic substances and mechanism of Cornus officinalis in the prevention and treatment of coronary heart disease(CHD),the components with high drug-like properties of Cornus officinalis were screened through literature research and SwissADME. The corechemical components, key targets and signaling pathways of Cornus officinalis in preventing and treatingCHD were estimated by network pharmacology method. And the molecular docking of core compoundsand key targets was carried out. The result showed that 60 components with high drug-like properties inCornus officinalis were involved in regulating 251 targets for the prevention and treatment of CHD.Among the 251 targets, PIK3R1, HSP90AA1, PIK3CA, F2, CYP3A4, SIRT1, HIF1A, PTGS2,MMP9 and others were the core targets. 121 signal pathways were obtained by enrichment and screeningof KEGG pathway. Molecular docking results showed that the core active ingredients of Cornus officinalishad good binding properties with key targets PTGS2, SIRT1, F2, HIF1A, and MMP9. Among them,the binding energies of iridoids and sesquiterpenes were relatively low. Therefore, these findings suggestthat the terpenes of Cornus officinalis are the key components in the prevention and treatment of CHD,which are involved in multiple pathways such as HIF-1 signaling pathway, PPAR signaling pathway,metabolic pathway, efferocytosis by regulating the key targets.

关 键 词：山茱萸 冠心病 网络药理学 分子对接 萜烯类化合物 

分 类 号：R96[医药卫生—药理学]