基于网络药理学与分子对接技术探讨二仙汤治疗绝经后冠心病共病骨质疏松的作用机制  

The Mechanism of Erxian Decoction for the Treatment of Postmenopausal Coronary Heart Disease Complicated with Osteoporosis Based on Network Pharmacology and Molecular Docking Technology

作　　者：杨莹 刘海霞 张治国[1] 陈彦静[1] YANG Ying;LIU Haixia;ZHANG Zhiguo;CHEN Yanjing(Institute of Basic Theories of Traditional Chinese Medicine,China Academy of Chinese Medical Sciences,Beijing 100700,China)

机构地区：[1]中国中医科学院中医基础理论研究所,北京100700

出　　处：《中西医结合心脑血管病杂志》2025年第3期349-358,共10页Chinese Journal of Integrative Medicine on Cardio-Cerebrovascular Disease

基　　金：中国中医科学院科技创新工程重大攻关项目(No.CI2021A00107);中央级公益性科研院所基本科研业务费专项(No.YZ-202041)。

摘　　要：目的:基于网络药理学与分子对接技术分析二仙汤治疗绝经后冠心病共病骨质疏松的作用机制。方法:利用中药系统药理学数据库与分析平台获取二仙汤靶蛋白,从GeneCards和OMMI数据库中获得绝经后骨质疏松与绝经后冠心病相关蛋白,将药物与疾病靶点取交集;通过Cytoscape软件、STRING数据库以及DAVID数据库筛选二仙汤治疗绝经后冠心病共病骨质疏松的关键靶蛋白、靶点以及通路。最后,通过分子对接验证关键靶点与靶蛋白之间的紧密联系。结果:网络药理学研究发现二仙汤治疗绝经后冠心病共病骨质疏松的核心成分为槲皮素、山柰酚、淫羊藿苷、木犀草素、β-谷甾醇、豆甾醇,关键靶点为苏氨酸蛋白激酶1(AKT1)、肿瘤坏死因子(TNF)、白细胞介素-1β(IL1β)、白细胞介素-6(IL6)、前列腺素G/H合酶2(PTGS2)、转录因子(JUN)、基质金属蛋白酶-9(MMP9)、胱天蛋白酶3(CASP3)、促表皮生长因子(EGF)、血管内皮生长因子A(VEGFA)。京都基因与基因组百科全书(KEGG)富集分析发现,二仙汤通过磷脂酰肌醇-3激酶(PI3K)/蛋白激酶B(AKT)通路、丝裂原活化蛋白激酶(MAPK)通路、TNF信号通路等发挥对绝经后冠心病共病骨质疏松的治疗作用。分子对接结果显示,关键靶点与关键化合物结合比较稳定。结论:网络药理学方法与分子对接结果显示,二仙汤治疗绝经后骨质疏松与冠心病呈现多靶点、多路径协同作用,二仙汤可通过PI3K-AKT通路、MAPK通路、TNF信号通路等多种途径发挥抗绝经后冠心病共病骨质疏松的作用。Objective:To analyze the mechanism of Erxian decoction(EXD)for the treatment of postmenopausal coronary heart disease complicated with osteoporosis based on network pharmacology and molecular docking technology.Methods:The target proteins of EXD were obtained from the pharmacologic database and analysis platform of traditional Chinese medicine system,and the related proteins of postmenopausal osteoporosis and postmenopausal coronary heart disease were obtained from GeneCards and OMMI database.Cytoscape software,STRING database,and DAVID database were used to screen the key target proteins,targets and pathways of EXD for the treatment of postmenopausal coronary heart disease complicated with osteoporosis.Finally,the close relationship between the key target and the target protein was verified by molecular docking.Results:The network pharmacological study showed that the core components of EXD for the treatment of postmenopausal coronary heart disease and osteoporosis were quercetin,kaempferol,betasitosterol,Stigmasterol,Anhydroicaritin Luteolin,and the key targets were protein kinase B(AKT1),tumor necrosis factor(TNF),interleukin(IL)-6,IL-1β,prostaglandin G/H synthase 2(PTGS2),JUN,matrix metalloproteinase-9(MMP9),Caspase 3(CASP3),epidermal growth factor(EGF),and vascular endothelial growth factor A(VEGFA).Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis showed that EXD played some role in the treatment of postmenopausal coronary heart disease and osteoporosis through phosphatidylinositol 3-kinase(PI3K)-AKT pathway,MAPK pathway,and TNF signaling pathway.The results of molecular docking showed that the binding of key targets and key compounds was stable.Conclusion:The results of network pharmacology and molecular docking showed that EXD showed a multi-target and multi-pathway synergistic effect for the treatment of postmenopausal osteoporosis and coronary heart disease.EXD could play an anti-postmenopausal coronary heart disease complicated with osteoporosis through various pathways such as PI3K-AKT

关 键 词：绝经后冠心病 绝经后骨质疏松 二仙汤 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]