基于网络药理学和分子对接技术探讨甘草泻心汤治疗白塞病的作用机制。
Exploration of Gancao Xiexin decoction for treatment of Behcet disease based on network pharmacology and molecular docking.
机构信息
Department of Ophthalmology, The First Affiliated Hospital of Zhejiang Chinese Medical University (Zhejiang Provincial Hospital of Traditional Chinese Medicine), Hangzhou, China.
出版信息
Medicine (Baltimore). 2022 Oct 21;101(42):e31277. doi: 10.1097/MD.0000000000031277.
BACKGROUND
Based on network pharmacology and molecular docking, this study discusses the potential mechanism of Gancao Xiexin decoction in the treatment of Behçet disease (BD) to provide a more reliable theoretical basis for the treatment of BD.
METHODS
The effective components and action targets of Gancao Xiexin decoction were obtained by searching the traditional Chinese medicine systems pharmacology database and analysis platform database, and the genome annotation database platform (GeneCards) database Search BD related targets in Online Mendelian inheritance in man database, pharmacogenetics and pharmacogenomics knowledge base database, therapeutic target database and drugbank database, Venny analysis tool was used to overlap drug targets and disease targets; The "active drug active ingredient target gene" network was constructed with the help of Cytoscape 3.8.2 software, and the protein-protein interaction (PPI) network was constructed with string database; R language was used for Gene Ontology (GO) enrichment analysis and Kyoto Encyclopedia of genes and genomes (KEGG) pathway enrichment analysis; Target prediction based on pubchemp platform.
RESULTS
A total of 163 active components were identified, with 730 corresponding targets, including 56 common targets of the active components and BD. GO enrichment analysis yielded 1126 entries for biological processes (BP), 17 entries for cellular components, and 89 entries for molecular functions. The significant items of BP enrichment mainly included reaction to lipopolysaccharide, reaction to bacteria-derived molecules, exogenous apoptosis signal pathways, and biological metabolism processes of reactive oxygen species. KEGG pathway enrichment analysis identified 118 significantly enriched pathways. The molecular docking technology verified that its effective components can effectively bind to the corresponding BD related target proteins.
CONCLUSION
Gancao Xiexin decoction synergistically treats BD through multi-component, multi-target, and multi-channel mechanisms, which provides a basis for further study of the active components and mechanism of Gancao Xiexin decoction.
背景
基于网络药理学和分子对接技术，本研究探讨了甘草泻心汤治疗白塞病（BD）的潜在机制，为 BD 的治疗提供了更可靠的理论基础。
方法
通过检索中药系统药理学数据库与分析平台数据库和基因注释数据库平台（GeneCards）数据库，获得甘草泻心汤的有效成分和作用靶点，在在线孟德尔遗传数据库（OMIM）数据库、药物遗传学和药物基因组学知识库数据库、治疗靶点数据库和药物数据库中搜索 BD 相关靶点，采用 Venny 分析工具对药物靶点和疾病靶点进行重叠分析；借助 Cytoscape 3.8.2 软件构建“活性药物-活性成分-靶基因”网络，利用 STRING 数据库构建蛋白-蛋白相互作用（PPI）网络；采用 R 语言进行基因本体（GO）富集分析和京都基因与基因组百科全书（KEGG）通路富集分析；基于 pubchemp 平台进行靶标预测。
结果
共鉴定出 163 个活性成分，对应 730 个靶标，其中活性成分与 BD 的共有靶标 56 个。GO 富集分析得到 1126 项生物学过程（BP）条目、17 项细胞组成条目和 89 项分子功能条目。BP 显著富集条目主要包括脂多糖反应、细菌来源分子反应、外源性凋亡信号通路和活性氧生物代谢过程等。KEGG 通路富集分析得到 118 个显著富集通路。分子对接技术验证了其有效成分能有效结合相应的 BD 相关靶蛋白。
结论
甘草泻心汤通过多成分、多靶点、多途径协同治疗 BD，为进一步研究甘草泻心汤的活性成分和作用机制提供了依据。
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