| 王惟浩,宋旭娇,马浩.网络药理学联合分子对接技术探究固肠止泻丸治疗溃疡性结肠炎的作用机制[J].井冈山大学自然版,2022,43(3):86-93 |
| 网络药理学联合分子对接技术探究固肠止泻丸治疗溃疡性结肠炎的作用机制 |
| MECHANISM EXPLORATION OF GUCHANG ZHIXIE PILLS ACTING ON ULCERATIVE COLITIS BASED ON NETWORK PHARMACOLOGY-MOLECULAR DOCKING TECHNOLOGY |
| 投稿时间：2021-04-23 修订日期：2022-01-20 |
| DOI：10.3969/j.issn.1674-8085.2022.03.014 |
| 中文关键词: 网络药理学 分子对接 固肠止泻丸 溃疡性结肠炎 活性成分 |
| 英文关键词: network pharmacology molecular docking Guchang Zhixie pills ulcerative colitis active compound |
| 基金项目:江西省研究生创新专项项目(YC2020-S647);宜春学院博士科研启动基金项目(113-3350100050) |
|
| 摘要点击次数: 1406 |
| 全文下载次数: 2319 |
| 中文摘要: |
| 目的 网络药理学联合分子对接技术探析固肠止泻丸治疗溃疡性结肠炎（UC）的药效物质基础及其潜在作用机制。方法 在TCMSP数据库收集固肠止泻丸各中药成分及对应靶点，并于疾病靶点取交集，获取潜在有效成分及治疗靶点。利用String数据库构建治疗靶点间蛋白互作网络，计算相关拓扑学参数，获得关键基因。将治疗靶点导入David数据库进性GO富集与KEGG富集分析。通过Auto Dock1.1.2软件对核心成分与关键基因进性分子对接验证。结果 筛选出50个有效成分，其中槲皮素、山奈酚与小檗碱可能是参与治疗作用的关键成分；涉及16个治疗靶点，其中包括5个关键基因PTGS2、IL-1β、MMP9、CXCL8和ICAM1。GO生物过程30个，细胞成分6个，分子功能7个。涉及对炎症的反应等生物进程；细胞外域空间等细胞成分以及趋化因子活性等分子功能。与溃疡性结肠炎相关的KEGG通路共5条，包括Toll-样受体信号通路、TNF信号通路等。分子对接结果表明固肠止泻丸核心成分可以对上述核心靶点发挥调节作用。结论 固肠止泻丸通过多成分、多靶点调控肠道免疫功能，发挥抗炎、抗氧化应激等作用，是其治疗UC的重要机制。 |
| 英文摘要: |
| objective: To explore the pharmacodynamic material basis and underlying mechanisms of Guchang Zhixie pills in the treatment of ulcerative colitis by network pharmacology combined with molecular docking. Methods: The traditional Chinese medicine components and corresponding targets of Guchang Zhixie pills were collected in TCMSP database, and the disease targets were intersected to obtain the potentially effective components and therapeutic targets. The protein interaction network between therapeutic targets was constructed by using String database, the relevant topological parameters were calculated, and then the key genes were obtained. The therapeutic targets were introduced into David database for progressive GO enrichment and KEGG enrichment analysis. The progressive molecular docking of the core components and key genes was verified by Auto Dock1.1.2 software. Results: 50 active components were screened, quercetin, kaempferol and berberine may be the key components involved in the treatment, involving 16 therapeutic targets, including 5 key genes PTGS2, IL-1 β, MMP9, CXCL8and ICAM1. There were 30 biological processes, 6 cellular components and 7 molecular functions of GO, which are involved in biological processes such as response to inflammation, cellular components such as extracellular space and molecular functions such as chemokine activity. There were 5 KEGG pathways related to ulcerative colitis, including Toll-like receptor signal pathway, TNF signal pathway and so on. The results of molecular docking showed that the core components of Guchang Zhixie pills could regulate the above core targets. Conclusion: Guchang Zhixie pills regulate intestinal immune function through multi-components and multi-targets and plays a key role in anti-inflammatory and antioxidant stress, which is an important mechanism in the treatment of UC. |
|
查看全文
查看/发表评论 下载PDF阅读器 |
| 关闭 |
|
|
|
