摘要
目的:运用网络药理学及分子对接方法旨在探讨左归丸在治疗骨质疏松症过程中的有效成分及作用机制。方法:通过中药系统药理学数据库与分析平台(TCMSP)和BATMAN-TCM数据库获得左归丸组方的药物有效成分及其预测靶蛋白;借助疾病数据库收集骨质疏松症的疾病相关作用靶点,将映射取得的关键靶点上传至STRING数据库完成蛋白质-蛋白质相互作用网络的构建和分析;利用DAVID数据库完成关键靶点的富集分析;通过AutoDock Vina等软件完成药物有效成分与关键靶点的分子对接验证。结果:共获得左归丸组方化学有效成分68个、药物预测靶点367个及药物与骨质疏松症共同靶点106个;获得了JUN原癌基因(Jun Proto-oncogene, JUN)、肿瘤坏死因子(Tumor Necrosis Factor, TNF)、白细胞介素(Interleukin,IL)-6、前列腺素氧化环化酶2(Prostaglandin-Endoperoxide Synthase 2, PTGS2)、IL-1B、FOS原癌基因(Fos Proto-Oncogene,FOS)、表皮生长因子受体(Epidermal Growth Factor Receptor,EGFR)、脑源性神经营养因子(Brain-derived Neurotrophic Factor,BDNF)、干扰素γ(Interferon Gamma,IFNG)、丝裂原活化蛋白激酶14 (Mitogen-Activated Protein Kinase 14,MAPK14)等关键靶点。富集分析结果显示,其通过参与氧化还原过程、细胞增殖、细胞凋亡、基因表达、信号传导,调控TNF信号通路、MAPK信号通路、缺氧诱导因子信号通路、T细胞受体信号通路、破骨细胞分化等信号通路参与骨质疏松症的治疗过程;分子对接结果显示,药物有效成分与蛋白质-蛋白质相互作用网络中的关键靶点之间具有较高的结合活性。结论:借助网络药理学和分子对接技术,初步揭示了左归丸治疗骨质疏松症的作用机制,为后续的研究奠定了基础。
Objective:To investigate the effective components and mechanism of Zuogui Wan(左归丸)in the treatment of osteoporosis based on network pharmacology and molecular docking method.Methods:The effective components and predicted target proteins of Zuogui Wan were obtained by TCMSP database and BATMAN-TCM database.Disease-related targets ofO osteoporosis were collected with the help of disease database,upload the key targets obtained by mapping to STRING database to complete the construction and analysis of PPI network.DAVID database was used to complete the enrichment analysis of key targets.Auto Dock Vina and other software was used to complete molecular docking verification of drug active ingredients and key targets.Results:A total of 68 chemical active components,367 drug prediction targets and 106 common targets of drugs and osteoporosis were obtained.Key targets such as JUN,TNF,IL-6,PTGS2,IL-1B,FOS,EGFR,BDNF,IFNG and MAPK14 were obtained.Enrichment analysis showed that it was involved in the treatment of osteoporosis by participating in REDOX process,cell proliferation,apoptosis,gene expression and signal transduction,regulating TNF signaling pathway,MAPK signaling pathway,HIF-1 signaling pathway,T cell receptor signaling pathway,osteoclast differentiation and other signaling pathways.The molecular docking results showed that the active ingredients had high binding activity with the key targets in the PPI network.Conclusion:With the help of network pharmacology and molecular docking technology,the mechanism of Zuogui Wan in the treatment of osteoporosis was revealed,which laid a foundation for the follow-up research.
出处
《中医临床研究》
2023年第35期10-16,共7页
Clinical Journal Of Chinese Medicine
关键词
左归丸
骨质疏松症
网络药理学
分子对接
分子机制
Zuogui Wan
Osteoporosis
Network pharmacology
Molecular docking
Molecular mechanisms
