基于网络药理学及分子对接探讨乌梅丸治疗腹泻型肠易激综合征的作用机制
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江西省自然科学基金委员会重点项目(20192ACBL20024)


The mechanism of action of Wumei Pill in the treatment of diarrhea-predominant irritable bowel syndrome based on network pharmacology and molecular docking
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    摘要:

    基于网络药理学及分子对接探讨乌梅丸改善腹泻型肠易激综合征(IBS-D)的作用机制。方法 通过中医药系统药理学平台 (TCMSP 数据库) 检索和预测乌梅丸中各药物活性成分及对应靶点,在 GeneCard、OMIM 等数据库筛选 IBS-D 靶点,利用相关软件分别构建Venn图、“中药-活性成分-靶点”作用网络及 PPI 网络,并进行 GO、KEGG分析和分子对接及相关结果的可视化。结果 乌梅丸治疗 IBS-D 的活性成分129个,治疗靶点191个。 PPI 网络分析得到30个核心靶点,其中包括 HSP90AA1、 JUN、RELA、MAPK1、AKT1、ESR1、IL6、FOS、MAPK8、NCOA1 等。GO分析显示生物过程有2177条,分子功能有169条,细胞成分有77条。 KEGG 分析提示 IL-17 信号通路、TNF 信号通路、Toll-like 受体信号通路和 NF-κB 信号通路在乌梅丸治 IBS-D 过程中起着关键作用。分子对接显示,核心靶点JUN、MAPK1、FOS 与部分活性成分结合较为稳定。结论 乌梅丸可能通过活性成分槲皮素、β-谷甾醇、山柰酚与HSP90AA1、JUN、RELA、MAPK1、AKT1、ESR1、IL6等蛋白结合,进而调节 IL-17、TNF、Toll-like 受体、NF-κB 等信号通路,从而减少炎症反应、调节肠道微生物、提高免疫力,治疗IBS-D

    Abstract:

    Based on network pharmacology and molecular docking, to explore the mechanism of Wumei Pill in improving diarrhea-predominant irritable bowel syndrome (IBS-D). Methods The active ingredients and corresponding targets in Wumei Pills were retrieved and predicted through the Traditional Chinese Medicine System Pharmacology Platform (TCMSP database), and the IBS-D targets were screened in GeneCard, OMIM and other databases, and Venn diagrams, " Traditional Chinese medicine-active ingredient-target" action network and PPI network, and GO, KEGG analysis and molecular docking and visualization of related results. Results Wumei Pills had 129 active ingredients and 191 therapeutic targets in the treatment of IBS-D. PPI network analysis yielded 30 core targets, including HSP90AA1, JUN, RELA, MAPK1, AKT1, ESR1, IL6, FOS, MAPK8, NCOA1, etc. GO analysis revealed 2177 biological processes (BP), 169 molecular functions (MF), and 77 cellular components (CC). KEGG analysis indicated that IL-17 signaling pathway, TNF signaling pathway, Toll-like receptor signaling pathway and NF-κB signaling pathway played a key role in the treatment of IBS-D with Wumei Pill. Molecular docking showed that the core targets JUN, MAPK1 and FOS were relatively stable in combination with some active ingredients. Conclusion Wumei Pills may bind to HSP90AA1, JUN, RELA, MAPK1, AKT1, ESR1, IL6 and other proteins through the active ingredients quercetin, β-sitosterol and kaempferol. Furthermore, il-17, TNF, Toll-like receptors, NF-κB and other signaling pathways are regulated to reduce inflammatory response, regulate intestinal microbes, improve immunity, and treat IBS-D

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  • 在线发布日期: 2023-04-19
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