| 贺旻洋,李想,潘小平,等.基于网络药理学及分子对接探究补肾健脾方治疗慢性乙型肝炎的作用机制[J].浙江中医药大学学报,2022,46(1):50-59. |
| 基于网络药理学及分子对接探究补肾健脾方治疗慢性乙型肝炎的作用机制 |
| Exploration of Mechanism of Bushen Jianpi Decoction in the Treatment of Chronic Hepatitis B Based on Network Pharmacology and Molecular Docking |
| DOI：10.16466/j.issn1005-5509.2022.01.008 |
| 中文关键词: 补肾健脾方 慢性乙型肝炎 网络药理学 分子对接 作用机制 药物靶点 信号通路 活性成分 |
| 英文关键词: Bushen Jianpi Decoction chronic hepatitis B network pharmacology molecular docking mechanism drug targets signaling pathway active components |
| 基金项目:国家科技重大专项(2018ZX10725505-002)；浙江中医药大学校级科研项目(2019ZG23) |
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| 中文摘要: |
| [目的] 基于网络药理学和分子对接技术探究补肾健脾方治疗慢性乙型肝炎(chronic hepatitis B，CHB)的作用机制。[方法] 借助中药系统药理学数据库与分析平台(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform，TCMSP)、UniProt等数据库筛选活性成分及其对应靶点，利用Cytoscape软件构建药物-活性成分-靶点网络图。通过DisGeNET和STRING数据库构建药物-疾病交集靶点的蛋白互作(protein-protein interaction，PPI)网络。采用DAVID数据库进行基因本体(gene ontology，GO)和京都基因与基因组百科全书(Kyoto Encyclopedia of Genes and Genomes，KEGG)富集分析。对药物核心活性成分和靶点进行分子对接，以验证预测结果。[结果] 补肾健脾方包含槲皮素、山奈酚等188个活性成分，以及白细胞介素-6(interleukin-6，IL-6)、血清白蛋白(albumin，ALB)、肿瘤坏死因子(tumor necrosis factor，TNF)等57个潜在作用靶点。GO富集分析获取GO条目328条(P＜0.05)，其中涉及生物过程273条、细胞组分17条、分子功能38条。KEGG通路富集分析显示补肾健脾方治疗CHB共涉及63条信号通路(P＜0.05)，包括TNF信号通路、Toll样受体信号通路等。分子对接结果显示度值最高的10个核心活性成分与3个核心靶点(IL-6、ALB、TNF)结合良好。[结论] 补肾健脾方含有槲皮素和山奈酚等活性成分，可能通过调节IL-6等靶点和TNF、Toll样受体等信号通路发挥治疗CHB的作用。本研究为临床应用补肾健脾方治疗CHB提供了理论支持，也为相关分子机制的进一步阐明奠定了基础。 |
| 英文摘要: |
| [Objective] To investigate the mechanism of Bushen Jianpi Decoction for the treatment of chronic hepatitis B(CHB) based on network pharmacology and molecular docking techniques. [Methods] The active components and targets were screened by using the databases of Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP) and UniProt， and the drug-active component-target network was constructed by using Cytoscape software. The protein-protein interaction(PPI) network of drug-disease intersection targets was constructed through DisGeNET and String database. DAVID database was used to perform gene ontology(GO) and Kyoto Encyclopedia of Genes and Genomes(KEGG) enrichment analysis. Finally， the molecular docking of core active components and targets of the drugs were carried out to verify the prediction results. [Results] There were 188 active components such as quercetin and kaempferol， and 57 protein targets such as interleukin-6(IL-6)， albumin(ALB) and tumor necrosis factor(TNF) screened out from Bushen Jianpi Decoction. Totally 328 GO items were obtained by GO enrichment analysis(P＜0.05)， including 273 biological processes items， 17 cellular components items and 38 molecular functions items. Totally 63 signaling pathways were obtained by KEGG pathway enrichment analysis(P＜0.05)， involving TNF signaling pathway and Toll-like receptors signaling pathway. The result of molecular docking showed 10 core active components with the highest degree were well combined with three core targets(IL-6， ALB and TNF). [Conclusion] The main active components of Bushen Jianpi Decoction are quercetin and kaempferol， which may play a role in the treatment of CHB by regulating targets such as IL-6 and involving signaling pathways such as TNF and Toll-like receptor signaling pathway. This study provides theoretical support for the clinical application of Bushen Jianpi Decoction in treatment of CHB， and lays a foundation for the further elucidation of relevant molecular mechanisms. |
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