摘要
目的:利用网络药理学分子对接技术探讨清肝颗粒治疗慢性肝炎的作用机制。方法:首先利用TCMSP数据库收集清肝颗粒的中的化学成分以及靶点,利用OB、DL筛选候选活性化合物成分,然后通过CTD数据库、TTD数据库筛选出慢性肝炎相关的靶点;通过DAVID数据库对靶点进行GO富集分析和KEGG通路分析。运用Cytoscape3.6.1构建化合物-靶点、靶点-通路网络图;慢性肝炎通路整合与分析,最后通过AutoDock软件对主要活性成分及核心作用靶点进行分子对接验证。结果:检索得到清肝颗粒的化合物成分487个、靶点466个;筛选得到候选活性成分101个、慢性肝炎相关靶点115个,GO富集分析得到GOCC、GOMF、GOBP条目(p≤0.05)分别46、49、207个;KEGG通路富集筛选得到相关的通路23条,涉及钙信号通路、非酒精性脂肪肝、T细胞受体信号通路等。构建“慢性肝炎通路”,揭示了清肝颗粒在通路水平上协同发挥治疗慢性肝炎的效果,分子对接结果显示潜在的活性成分与核心靶点PTGS2、PPARG和NOS2均有较好的结合。结论:该研究通过运用网络药理学的研究方法发现清肝颗粒治疗慢性肝炎具有多成分、多靶点、多通路的作用特点,从抗炎、修复损伤的肝细胞、提高机体免疫力等多个方面协同发挥治疗作用。为后续的实验研究提供了理论依据,为其他中成药的研究提供了新的思路。
To explore the mechanism of Qinggan Granule in the treatment of chronic hepatitis by using network pharmacology and molecular docking technology.Method:First,the TCMSP was used to collect the chemical components and targets of Qinggan Granules,the candidate active compounds were screened by OB and DL value,in order to obtain the disease targets of chronic hepatitis through the CTD database and TTD database,Go enrichment analysis and KEGG pathway analysis were performed by DAVID database,And next,the Cytoscape3.6.1 software was used to construct the compounds-targets and target-pathway network.Finally,the molecular docking verification of main active compounds and core targets of the drug was performed by AutoDock software.Result:The study showed that 487 compounds and 466 targets of Qinggan Granules were obtained;101 candidate active components and 115 targets related to chronic hepatitis were screened out.Go enrichment analysis revealed 46,49 and 207 entries of GOCC,GOMF and GOBP([WT5"BX]P≤0.05),respectively;KEGG pathway enrichment revealed 23 related pathways,including calcium signaling pathway,nonalcoholic fatty liver disease,T cell receptor signaling pathway,et.al.The constructed“chronic hepatitis pathway”reveals that Qinggan Granules synergistically exert the effect on treating chronic hepatitis at the pathway level.Molecular docking results showed that the potential active components have good binding to the targets-PTGS2,PPARG and NOS2.Using network pharmacology research methods,it is found that Qinggan Granules has the characteristics of multi-component,multi-target,and multi-pathway in the treatment of chronic hepatitis.It has a synergistic therapeutic effect in anti-inflammatory,repairing damaged liver cells,and improving immunity.Conclusion:It provides a theoretical basis for subsequent experimental studies,and a new ideas for the research of other Chinese patent medicines.
作者
申凤霞
王璟璐
马云
聂宗恒
李倩
范建伟
关永霞
Shen Fengxia;Wang Jinglu;Ma Yun;Nie Zongheng;Li Qian;Fan Jianwei;Guan Yongxia(Lunan Hope Pharmaceutical Co.,Ltd.,Linyi 276006,China;State Key Laboratory of Generic Manufacture Technologyof Chinese Traditional Medicine,Lunan Pharmaceutical Group Co.,Ltd.,Linyi 276006,China;Department ofTraditional Chinese Medicine,Guangdong Pharmaceutical University,Guangzhou 510006,China)
出处
《山东化工》
CAS
2023年第2期24-28,32,共6页
Shandong Chemical Industry
基金
山东省重点研发计划(重大科技创新工程)项目(2020CXGC010505)
山东省新旧动能转换重大产业攻关项目(鲁动能办[2021]23号)
临沂市兰山区科技创新发展计划专项(1942)。
关键词
清肝颗粒
慢性肝炎
网络药理学
分子对接
作用机制
qinggan granules
chronic hepatitis
network pharmacology
molecular docking
mechanism
