| 基于网络药理学和分子对接技术的蒙古族药健胃十味丸治疗慢性胃炎的作用机制探讨 |
| 投稿时间：2021-12-04 点此下载全文
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| 引用本文：李思琪,席海灵,王富文,赵凌飞,郑东华,全瑞国,李旻辉.基于网络药理学和分子对接技术的蒙古族药健胃十味丸治疗慢性胃炎的作用机制探讨[J].中国现代中药,2022,24(10):1902-1915 |
| DOI：10.13313/j.issn.1673-4890.20211204004 |
| 摘要点击次数: 396 |
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| 作者中文名 | 作者英文名 | 单位中文名 | 单位英文名 | E-Mail |
| 李思琪 |
LI Si-qi |
包头医学院，内蒙古 包头 014040 |
Baotou Medical College, Baotou 014040, China |
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| 席海灵 |
XI Hai-ling |
包头医学院，内蒙古 包头 014040 |
Baotou Medical College, Baotou 014040, China |
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| 王富文 |
WANG Fu-wen |
包头医学院，内蒙古 包头 014040 |
Baotou Medical College, Baotou 014040, China |
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| 赵凌飞 |
ZHAO Ling-fei |
包头医学院，内蒙古 包头 014040 |
Baotou Medical College, Baotou 014040, China |
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| 郑东华 |
ZHENG Dong-hua |
包头医学院，内蒙古 包头 014040 |
Baotou Medical College, Baotou 014040, China |
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| 全瑞国* |
QUAN Rui-guo |
包头医学院，内蒙古 包头 014040 |
Baotou Medical College, Baotou 014040, China |
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| 李旻辉 |
LI Min-hui |
包头医学院，内蒙古 包头 014040
内蒙古自治区中医医院，内蒙古 呼和浩特 010020 |
Baotou Medical College, Baotou 014040, China
Inner Mongolia Hospital of Traditional Chinese Medicine, Hohhot 010020, China |
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| 基金项目:包头医学院学科建设项目（XKJS202104） |
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| 中文摘要:目的 基于文献考证梳理健胃十味丸的功效，利用网络药理学和分子对接技术探讨健胃十味丸治疗慢性胃炎的作用机制。方法 通过较为系统的蒙古族医药文献考证，对健胃十味丸方剂组成与功能主治进行系统梳理；使用中药系统药理学与分析平台（TCMSP）和BATMAN-TCM数据库并结合文献补充筛选健胃十味丸中10味中药的主要化学成分和作用靶点；通过GeneCards和DisGeNET数据库获取慢性胃炎相关靶点；将药物与疾病共有靶点导入STRING在线平台构建潜在靶点的蛋白质-蛋白质相互作用（PPI）网络，并应用DAVID数据库进行基因本体（GO）和京都基因与基因组百科全书（KEGG）富集分析，寻找其可能的作用通路；运用Cytoscape 3.7.1构建药物-活性成分-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 通过文献考证，明确健胃十味丸具有治疗消化系统疾病的作用；运用网络药理学筛选出槲皮素、山柰酚、木犀草素等39种活性成分和223个相关靶点，其中关键核心靶点为转录因子AP-1（JUN）、白细胞介素-6（IL-6）、胱天蛋白酶3（CASP3）、血管内皮生长因子（VEGFA）、环加氧酶2（PTGS2）、蛋白激酶B1（Akt1）、基质金属蛋白酶9（MMP9）、肿瘤坏死因子（TNF）、肿瘤蛋白p53（TP53）、缺氧诱导因子1α（HIF1A）等；GO功能富集分析共得到650条富集结果，主要涉及细胞对凋亡过程的负调控、药物反应、基因表达的正调控、细胞外空隙、胞液、淋巴细胞瘤-2（Bcl-2）家族蛋白复合物、细胞质核周区等生物过程的调节；KEGG通路分析共得到104条通路富集结果，主要涉及癌症通路、乙型肝炎、TNF信号通路、Toll样受体（TLR）信号通路、核苷酸结合寡聚化结构域（NOD）样受体（NLR）信号通路、T细胞受体信号通路、p53信号通路等；分子对接结果显示主要活性成分与核心靶点结合力均较强，能够有效自由结合。结论 在明确健胃十味丸治疗作用的前提下，初步揭示了其可通过多途径、多靶点、多通路发挥治疗慢性胃炎的作用，为进一步研究其有效成分及分子机制提供依据。 |
| 中文关键词:健胃十味丸 网络药理学 文献考证 慢性胃炎 分子对接 作用机制 |
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| Mechanism of Mongolian Medicine Jianwei Shiwei Pills in Treatment of Chronic Gastritis Based on Network Pharmacology and Molecular Docking |
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| Abstract:Objective To analyze the efficacy of Jianwei Shiwei Pills based on literature research, and to explore the mechanism of the prescriptioin in treating chronic gastritis by network pharmacology and molecular docking.Methods Through systematic literature research of Mongolian medicine, the composition and functions of Jianwei Shiwei Pills were systematically sorted out. Traditional Chinese medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine (BATMAN-TCM) were used to screen the main chemical components and action targets of 10 medicinal materials in Jianwei Shiwei Pills. Chronic gastritis-related targets were obtained through GeneCards and DisGeNET. The common targets of drugs and disease were imported into String to construct a protein-protein interaction (PPI) network of potential targets, and David was used for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis to find the possible pathways. Cytoscape 3.7.1 was adopted to construct a drug-active component-target network and topological analysis was performed. Finally, Autodock Vina and other software are used for molecular docking and visual analysis of active components with high degree in the network and core targets.Results Through literature research, it was determined that Jianwei Shiwei Pills could treat digestive system diseases. By network pharmacology, 39 active components such as quercetin, kaempferol and luteolin and 223 related targets were screened. The key core targets were transcription factor AP-1 (JUN), interleukin-6 (IL-6), caspase-3 (CASP3), vascular endothelial growth factor A (VEGFA), prostaglandin-endoperoxide synthase 2 (PTGS2), serine/threonine kinase 1 (Akt1), matrix metallopeptidase 9 (MMP9), tumor necrosis factor (TNF), tumor protein p53 (TP53) and hypoxia-inducible factor-1α (HIF1A). A total of 650 items were obtained from GO functional enrichment analysis, mainly involving the negative regulation of apoptosis, drug response, positive regulation of gene expression, extracellular space, cytosol, Bcl-2 family protein complex, cytoplasmic perinuclear region and other biological processes. KEGG pathway enrichment analysis showed 104 pathways, mainly involving cancer pathway, hepatitis B, TNF signaling pathway, Toll-like receptor (TLR) signaling pathway, nucleotide-binding oligomerization domain-like receptor (NLR) signaling pathway, T cell receptor signaling pathway, p53 signaling pathway, etc. The results of molecular docking indicated that the main active components had strong binding force with the core targets and could bind effectively and freely.Conclusion Based on the premise of determining the therapeutic effect of Jianwei Shiwei Pills, this study preliminarily revealed that the prescription played a role in the treatment of chronic gastritis through multiple pathways and multiple targets, which provided a basis for further study of its effective components and molecular mechanism. |
| keywords:Jianwei Shiwei Pills network pharmacology literature research chronic gastritis molecular docking mechanism |
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