摘要
目的利用网络药理学和分子对接技术解析清胃散治疗牙周病的作用机制。方法借助中药计算系统生物学实验室数据库和中医药百科全书数据库检索清胃散的化学成分和潜在作用靶点,利用Gene数据库查询与牙周病相关的基因。在STRING 11.0平台进行蛋白互作分析,通过DAVID 6.8数据库进行基因本体功能富集分析和基于京都基因与基因组百科全书生物通路富集分析。采用CytoSape 3.6.1软件构建可视化网络。利用分子对接技术验证关键活性成分和关键靶点的结合活性。结果清胃散方中关键药味是黄连、牡丹皮、升麻,关键活性成分是山柰酚、阿魏酸、维斯阿米醇、儿茶素、黄连碱、小檗碱、小檗红碱、藁本内酯,关键作用靶点是前列腺素G/H合成酶2、一氧化氮合酶3、一氧化氮合酶2、白细胞介素6和肿瘤坏死因子,主要调控肿瘤坏死因子信号通路和细胞因子-受体相互作用。结论本研究初步明确了清胃散通过多成分、多靶点、多通络治疗牙周病的药效作用机制,为深入研究清胃散的药效物质基础和作用机制提供参考。
Objective To analyze the mechanism of Qingwei Powder in the treatment of periodontal disease by using network pharmacology and macromolecular docking technology.Methods The chemical components and potential targets of Qingwei Powder were searched by the Chinese medicine computational systems biology laboratory database and the Encyclopedia of Traditional Chinese Medicine database,and the genes related to periodontal disease were queried by the Gene database.Protein interaction analysis was conducted on the STRING 11.0 platform,and gene ontology function enrichment analysis and biological pathway enrichment analysis based on the Kyoto Encyclopedia of Genes and Genomes were conducted through the DAVID 6.8 database.A visualization network was built using Cytoscape 3.6.1 software.Macromolecular docking technology was used to verify the binding activity of key active ingredients and key targets.Results The key ingredients of Qingwei Powder were Coptis chinensis,Cortex moutan,Cimicifuga,and the key active ingredients were kaempferol,ferulic acid,visamminol,catechin,coptisine,berberrubine,ligustilide.The key targets are prostaglandin G/H synthase 2,nitric oxide synthase 3,nitric oxide synthase 2,interleukin-6,and tumor necrosis factor,which mainly regulate the tumor necrosis factor signaling pathway and cytokine-receptor interactions.Conclusion This study preliminarily clarifies the pharmacological mechanism of Qingwei Powder in the treatment of periodontal disease through multiple components,targets,and collaterals,providing a reference for in-depth research on the pharmacological material basis and mechanism of Qingwei Powder.
作者
朱仁愿
蒲玉红
白雯静
李坚
刘兴国
刘国华
邱国玉
ZHU Renyuan;PU Yuhong;BAI Wenjing;LI Jian;LIU Xingguo;LIU Guohua;QIU Guoyu(Lanzhou Institute for Food and Drug Control,Gansu Engineering Research Center for Monitoring Exogenous Harmful Residues in Traditional Chinese Medicine,Gansu,Lanzhou 730050,China;Lanzhou University Second Hospital,Gansu,Lanzhou 730030,China;Gansu Pharmaceutical Group Science and Technology Innovation Research Institute limited,Gansu,Lanzhou 730050,China)
出处
《中国医药科学》
2023年第19期7-12,共6页
China Medicine And Pharmacy
基金
甘肃省科技重大专项-企业创新联合体项目(22ZD6FA021-3)
甘肃省自然科学基金项目(21JR1RA169)
甘肃省自然科学基金实验动物专项(22JR5RA1060)
国家市场监督管理总局科技计划项目(2021MK110)
兰州市科技计划项目(2021-1-185)
甘肃省药品监督管理局科研项目(2022GSMPA0067
2023GSMPA078)
甘肃省市场监督管理局科研项目(SSCJG-SP-A202205)
关键词
清胃散
牙周病
网络药理学
分子对接
体外抑菌实验
作用机制
Qingwei Powder
Periodontal disease
Network pharmacology
Macromolecular docking
In vitro antibacterial experiment
Mechanism
