摘要
目的通过网络药理学研究小柴胡汤治疗乙型肝炎的作用机制。方法利用TCMSP数据库收集小柴胡汤中7味中药的主要化学成分和作用靶点;通过GeneCards和OMIM数据库获取乙型肝炎相关靶点,利用STRING在线平台构建潜在靶点PPI网络并利用R语言获取GO功能富集分析及KEGG通路分析;运用Cytoscape3.7.2构建“活性成分-核心靶点”网络并对网络进行拓扑分析;最后利用AutoDock vina等软件对网络中度值较高的活性成分与核心靶点进行分子对接和可视化分析。结果筛选到小柴胡汤中槲皮素、山奈酚、汉黄芩素、柚皮素等193种主要化学成分和247个相关靶点,其中关键靶点有RELA、MAPK1、TP53、ESR1、EGFR、AKT1等;GO功能富集分析共得到2612条富集结果,主要涉及细胞对化学应激的反应、对药物的反应、氧化应激反应、对脂多糖的反应等生物过程的调节;KEGG通路分析共得到174条通路富集结果,主要涉及乙型肝炎、PI3K-AKT信号通路、MAPK信号通路等;分子对接结果显示主要活性成分与核心靶点的结合力均较强,蛋白结晶复合物构象稳定。结论研究初步表明了小柴胡汤通过多成分、多靶点、多通路发挥治疗乙型肝炎的作用机制。
Objective To investigate the mechanism of action of Xiaochaihu decoction in the treatment of hepatitis B based on network pharmacology.Methods The TCMSP database was used to obtain the main chemical components and action targets of the seven traditional Chinese medicines in Xiaochaihu decoction;the GeneCards and OMIM databases were used to obtain the targets associated with hepatitis B;the STRING online platform was used to construct a PPI network of potential targets,and R language was used to perform gene ontology(GO)functional enrichment analysis and KEGG pathway analysis;Cytoscape 3.7.2 was used to construct an“active component-core target”network and perform a topology analysis of this network;AutoDock vina and related software were used to perform molecular docking and visualized analysis of the active components with high value and the core targets in the network.Results A total of 193 main chemical components(including quercetin,kaempferol,wogonin,and naringenin)and 247 related targets were screened out,among which the key targets included RELA,MAPK1,TP53,ESR1,EGFR,and AKT1.A total of 2612 enrichment items were obtained by GO functional enrichment analysis,which were mainly involved in regulating the biological processes such as cell response to chemical stress,response to drugs,oxidative stress response,and lipopolysaccharide response.A total of 174 pathways were obtained by the KEGG pathway analysis,mainly involving hepatitis B,PI3K-AKT signaling pathway,and MAPK signaling pathway.Molecular docking results showed that the main active components had strong binding force to core targets,and the protein crystal complex had a stable conformation.Conclusion This study preliminarily shows that Xiaochaihu decoction exerts a therapeutic effect on hepatitis B through multiple components,targets,and pathways.
作者
蓝绍航
唐秋媛
李娜娜
陶然
廖南盛
蒙荫杰
何草
毛德文
LAN Shaohang;TANG Qiuyuan;LI Nana;TAO Ran;LIAO Nansheng;MENG Yinjie;HE Cao;MAO Dewen(Graduate School,Guangxi University of Chinese Medicine,Nanning 530001,China;Department of Hepatology,The First Affiliated Hospital of Guangxi University of Chinese Medicine,Nanning 530023,China)
出处
《临床肝胆病杂志》
CAS
北大核心
2021年第10期2308-2315,共8页
Journal of Clinical Hepatology
基金
国家自然科学基金(81760851)。
关键词
乙型肝炎
小柴胡汤
网络药理学
药理作用分子作用机制
Hepatitis B
XIAOCHAIHU DECOCTION
Network Pharmacology
Molecular Mechanisms of Pharmacological Action
