肝乐颗粒治疗慢性乙型病毒性肝炎的作用机制  

Discussion on the Action Mechanism of Ganle Granule in the Treatment of Chronic Hepatitis B based on the Network Pharmacology and Molecular Docking

作　　者：陶庆雪 施卫兵[2] 常硕 郭锦晨 许文彬 TAO Qingxue;SHI Weibing;CHANG Shuo;GUO Jinchen;XU Wenbin(Anhui University of Chinese Medicine,Anhui Hefei 230012,China;The First Affiliated Hospital of Anhui University of Chinese Medicine,Anhui Hefei 230031,China;Xin‘an Key Laboratory of Medical Education,Anhui Hefei 230038,China)

机构地区：[1]安徽中医药大学研究生院,安徽合肥230012 [2]安徽中医药大学第一附属医院,安徽合肥230031 [3]新安医学教育部重点实验室,安徽合肥230038

出　　处：《中医药临床杂志》2023年第4期724-733,共10页Clinical Journal of Traditional Chinese Medicine

基　　金：安徽省施卫兵名中医工作室建设项目(安徽省卫健委中发展[2020]10号);长三角名中医工作室建设项目(皖财社[2021]324号)。

摘　　要：目的:利用网络药理学和分子对接预测并探讨肝乐颗粒治疗慢性乙型病毒性肝炎的分子机制。方法:结合TCMSP数据库与相关文献,获取肝乐颗粒的主要化合物及靶基因;通过GeneCards、OMIM、TTD、DisGeNET、DrugBank、NCBI数据库收集慢性乙型病毒性肝炎疾病靶点,运用String平台联合Cytoscape3.7.0软件构建蛋白互作(PPI)网络,采用DAVID数据库进行基因本体分析(GO分析)和京都基因与基因组百科全书分析(KEGG分析);利用Autodock vina和Pymol软件进行分子对接及可视化。结果:肝乐颗粒药物活性成分以柴胡皂苷a、柴胡皂苷d、黄芪甲苷(Ⅳ)、槲皮素、杧柄花素等代表,以白介素6(IL-6)、肿瘤坏死因子(TNF-α)及c-JUN氨基末端激酶(JNK)等为核心靶点,分子对接提示药物活性成分与核心靶蛋白亲和力良好。GO与KEGG富集分析表明肝乐颗粒主要通过乙肝病毒、肝癌、免疫调节、炎症反应及信号转导等信号通路参与病毒基因的转录、复制及炎症反应等生物学过程,从而发挥调治慢性乙型病毒性肝炎的作用。结论:初步揭示了肝乐颗粒通过多靶点、多通路治疗慢性乙型病毒性肝炎的作用机制,为后续实验研究奠定了理论基础并明确了研究方向。Objective:To use network pharmacology and molecular docking to predict and explore the molecular mechanism of Ganle Granules in the treatment of chronic hepatitis B.Methods:Combined with TCMSP database and related literature,the main compounds and target genes of Ganle Granules were obtained;chronic hepatitis B disease targets were collected through GeneCards,OMIM,TTD,DisGeNET,Drug Bank,and NCBI databases,and the String platform was used to combine Cytoscape3.7.0 software was used to construct protein interaction(PPI)network,and DAVID database was used for gene ontology analysis(GO analysis)and Kyoto Encyclopedia of Genes and Genomes analysis(KEGG analysis);Autodock vina and Pymol software were used for molecular docking and visualization.Results:The active ingredients of Ganle Granules were represented by saikosaponin a,saikosaponin d,astragaloside(Ⅳ),quercetin,and mangocetin,and interleukin-6(IL-6),tumor necrosis factor(TNF-α)and c-JUN N-terminal kinase(JNK)are the core targets,and molecular docking indicates that the active ingredients of the drug have a good affinity with the core target protein.GO and KEGG enrichment analysis showed that Ganle Granules mainly participated in biological processes such as viral gene transcription,replication,and inflammatory response through signaling pathways such as hepatitis B virus,liver cancer,immune regulation,inflammatory response,and signal transduction,thereby playing a role in regulating chronic hepatitis B.The role of viral hepatitis.Conclusion:The mechanism of action of Ganle Granules in the treatment of chronic hepatitis B through multi-targets and multi-channels was preliminarily revealed,which laid a theoretical foundation for the follow-up experimental research and clarified the research direction.

关 键 词：肝乐颗粒 网络药理学 慢性乙型病毒性肝炎 分子对接 

分 类 号：R259[医药卫生—中西医结合]