基于网络药理学及分子对接预测乌梅丸治疗腹泻型肠易激综合征的作用机制
Prediction of the Mechanism of Wumei Pill in Treating Diarrhea Irritable Bowel Syndrome Based on Network Pharmacology and Molecular Docking
DOI: 10.12677/ACM.2022.1281105, PDF,   
作者: 朱港星, 黎 洁, 马忠义, 张成宇：青海大学，青海省糖脂代谢疾病防控中医药重点实验室，青海 西宁；曹生海*：青海省中医院，青海 西宁
关键词: 乌梅丸；腹泻型肠易激综合征；网络药理学；分子对接；Wumei Pill； Irritable Bowel Syndrome with Diarrhea； Network Pharmacology； Molecular Docking
摘要: 目的：基于网络药理学及分子对接技术预测乌梅丸治疗IBS-D的潜在作用机制。方法：通过TCMSP数据库筛选乌梅丸有效成分及靶点；检索GeneCards、DisGeNET、NCBI Gene、DrugBank数据库获取IBS-D相关靶点，得到药物–疾病共有靶点；利用String数据库建立蛋白质互作(PPI)网络；利用Cytoscape3.7.1软件构建“药物–有效成分–靶点”网络；利用Metascape数据库进行基因本体论(GO)和京都基因与基因组百科全书(KEGG)分析；利用AutoDock和PyMOL软件进行分子对接和结果可视化。结果：最终得到乌梅丸有效成分67个，药物靶点205个；疾病靶点2327个，两者交集靶点148个；GO功能富集分析中生物过程(BP)得到1509条，分子功能(CC)得到95条，细胞成分(MF)得到167条；KEGG信号通路富集分析获得80条。结论：乌梅丸中槲皮素、山奈酚、β-谷甾醇、豆甾醇可能是治疗疾病的核心化合物，AKT1、L-6、IL-1β、VEGFA、EGFR等基因靶点是疾病的最佳靶点选项，乌梅丸治疗IBS-D可能通过参与炎症、细胞代谢及内分泌等相关反应和通路。
Abstract: Objective: To study the potential mechanism of Wumei Pill in treating IBS-D based on network pharmacology and molecular docking technology. Methods: The effective components and targets of Wumei Pill were screened by TCMSP database, to obtain relevant targets of IBS-D by retrieving the GeneCards, DisGeNET, NCBI Gene, and DrugBank databases, and obtain common targets of drugs diseases; Using String databases to establish protein interaction (PPI) networks. The network of “drugs-active ingredients-targets” was constructed by using Cytoscape3.7.1 software; Metascape database was used to analyze gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG). AutoDock and PyMOL software are used for molecular docking and visualization of results. Results: There were 67 effective components and 205 drug targets in Wumei Pill. There are 2327 disease targets, and 148 intersection targets between them; In the functional enrichment analysis of GO, 1509 biological processes (BP), 95 molecular functions (CC) and 167 cellular components (MF) were obtained. 80 KEGG signal pathways were obtained by enrichment analysis. Conclusion: Quer-cetin, kaempferol, β-sitosterol and stigmasterol in Wumei Pill may be the core compounds for treating diseases, and gene targets such as AKT1, L-6, IL-1B, VEGFA and EGFR are the best target options for diseases. Wumei Pill may be involved in inflammation, cell metabolism and endocrine related reactions and pathways in treating IBS-D.
文章引用：朱港星, 曹生海, 黎洁, 马忠义, 张成宇. 基于网络药理学及分子对接预测乌梅丸治疗腹泻型肠易激综合征的作用机制[J]. 临床医学进展, 2022, 12(8): 7651-7664. https://doi.org/10.12677/ACM.2022.1281105

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