[1]姜慧,李军祥,谭祥,等.基于网络药理学和分子对接探讨健脾疏肝方治疗非酒精性脂肪性肝病的作用机制[J].西部中医药,2024,37(02):83-90.[doi:10.12174/j.issn.2096-9600.2024.02.17]
　JIANG Hui,LI Junxiang,TAN Xiang,et al.The Mechanism of Invigorating-spleen Soothing-liver Prescription in the Treatment of Non-alcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2024,37(02):83-90.[doi:10.12174/j.issn.2096-9600.2024.02.17]
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基于网络药理学和分子对接探讨健脾疏肝方治疗非酒精性脂肪性肝病的作用机制
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《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
37
期数:
2024年02期
页码:
83-90
栏目:
二次研究
出版日期:
2024-02-15

文章信息/Info

Title:
The Mechanism of Invigorating-spleen Soothing-liver Prescription in the Treatment of Non-alcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking
作者:
姜慧1,2,3, 李军祥2, 谭祥1,2, 张阳1,2, 万雯1,2, 施晓军1,2, 韩海啸2
1.北京中医药大学，北京 100029
2.北京中医药大学东方医院，北京 100078
3.山东中医药大学附属医院，山东 济南 250014
Author(s):
JIANG Hui1,2,3, LI Junxiang2, TAN Xiang1,2, ZHANG Yang1,2, WAN Wen1,2, SHI Xiaojun1,2, HAN Haixiao2
1.Beijing University of Chinese Medicine, Beijing 100029, China
2.Dongfang Hospital of Beijing University of Chinese Medicine, Beijing 100078, China
3.Affiliated Hospital of Shandong University of Traditional Chinese Medicine, Jinan 250014, Chi
关键词:
脂肪性肝病; 非酒精性; 健脾疏肝方; 网络药理学; 分子对接
Keywords:
fatty liver disease;  non-alcoholic; invigorating-spleen soothing-liver prescription; network pharmacology; molecular docking
分类号:
R575.5
DOI:
10.12174/j.issn.2096-9600.2024.02.17
文献标志码:
A
摘要:
目的运用网络药理学和分子对接的方法，探索健脾疏肝方治疗非酒精性脂肪性肝病（non-alcoholic fatty liver disease，NAFLD）的潜在机制。 方法利用中药系统药理学数据库与分析平台（traditional Chinese medicine systems pharmacology，TCMSP）和已发表的文献筛选健脾疏肝方的活性化合物和潜在作用靶点，利用人类基因数据库（GeneCards）、在线人类孟德尔遗传数据库（online mendelian inheritance in man，OMIM）和药物靶标数据库（therapeutic target database，TTD）筛选NAFLD的相关靶点，预测健脾疏肝方治疗NAFLD的潜在靶点。利用STRING数据库和Cytoscape软件构建共同靶标的PPI网络。利用DAVID数据库及微生信云平台进行基因本体（gene ontology，GO）和京都基因与基因组百科全书（kyoto encyclopedia of genes and genomes，KEGG）通路富集分析。最后利用AutoDock Vina和Pymol软件对核心靶点和主要活性化合物进行分子对接。 结果共筛选出117个活性化合物和279个潜在靶标，其中槲皮素（Quercetin）、木犀草素（luteolin）、豆甾醇（Stigmasterol）、山柰酚（kaempferol）为健脾疏肝方主要活性化合物。PPI网络显示白细胞介素6（interleukin-6，IL-6）、肿瘤坏死因子（tumor necrosis factor，TNF）、信号转换器和转录激活因子3（signal transducer and activator of transcription 3，STAT3）、前列腺素内过氧化物合酶2（prostaglandin-endoperoxide synthase 2，PTGS2）和血管内皮生长因子A（vascular endothelial growth factor，VEGFA）是关键靶蛋白。KEGG通路富集分析结果显示，癌症、TNF、乙型病毒性肝炎、MAPK、PI3K-Akt及NAFLD信号通路可能是健脾疏肝方干预NAFLD的潜在机制。分子对接结果表明，健脾疏肝方主要活性化合物与核心靶标具有良好的结合能力。 结论健脾疏肝方可以通过多组分、多靶点及多通路起到干预NAFLD的作用。
Abstract:
ObjectiveTo explore the potential mechanism of invigorating-spleen soothing-liver prescription in the treatment of non-alcoholic fatty liver disease (NAFLD) using network pharmacology and molecular docking. MethodsTCMSP and published literature were utilized to screen the active compounds and potential targets of action of invigorating-spleen soothing-liver prescription, GeneCards, OMIM and TTD were applied to screen NAFLD - related targets, and predict the potential targets of the prescription in the treatment of NAFLD. STRING database and Cytoscape software were adopted to construct PPI network of the shared targets. DAVID database and bioinformatics were employed to conduct GO and KEGG pathway enrichment analysis. Consequently, AutoDock Vina and Pymol software were used to perform molecular docking of the core targets and main active ingredients. ResultsAll 117 active compounds and 279 potential targets were screened, among them, quercetin, luteolin, stigmasterol and kaempferol were the main active compounds of the prescription. PPI network displayed that IL-6, TNF, STAT3, PTGS2 and VEGFA were the key target proteins. The results of KEGG pathway enrichment analysis showed that cancer, TNF, virus B hepatitis, MAPK, PI3K-Akt and NAFLD signal pathways might be the potential mechanism for the intervention of NAFLD by the decoction. The results of molecular docking demonstrated that the main active compounds of the decoction had good binding ability to the core targets. ConclusionInvigorating-spleen soothing-liver prescription could develop the effects in the intervention of NAFLD through multi-component, multi-target and multi-pathway.

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备注/Memo

备注/Memo:
姜慧（1991—），女，博士学位。研究方向：脾胃病的中医药防治及研究。国家自然科学基金（82074344）；北京市自然科学基金（7202124）；中医药传承与创新“百千万”人才工程（岐黄工程）岐黄学者项目〔国中医药人教发（2018）12号〕；北京中医药新奥奖励基金课题（2017-XAJLJJ-019）。
更新日期/Last Update: 2024-02-15