基于网络药理学、分子对接研究金芪清疏颗粒治疗CAP的潜在机制
投稿时间:2023-12-06  修订日期:2024-02-28  点此下载全文
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作者单位邮编
陈金涛 上海中医药大学附属岳阳中西医结合医院 200437
许玲 上海中医药大学附属岳阳中西医结合医院 200437
章祎俊 上海中医药大学附属岳阳中西医结合医院 200437
郑月娟 上海中医药大学 201203
何宗阳 上海中医药大学附属岳阳中西医结合医院 200437
刘良善 上海中医药大学附属岳阳中西医结合医院 200437
马明华 同济大学附属杨浦医院 200090
张若曦 上海中医药大学附属岳阳中西医结合医院 200437
王振伟 上海中医药大学附属岳阳中西医结合医院 200437
年华 上海中医药大学附属岳阳中西医结合医院 200437
中文摘要:目的 采用网络药理学方法及分子对接技术探究金芪清疏颗粒(JQQS)治疗社区获得性肺炎(CAP)的可能作用机制。方法 利用 TCMSP数据库和SwissTargetPrediction 数据库获取和筛选JQQS的活性成分及作用靶点,通过 GeneCards、OMIM、TTD、DisGeNET数据库检索 CAP 预测靶点,两者靶点映射后,导入 STRING 数据库构建PPI网络筛选关键靶点,利用 DAVID 数据库进行 GO和 KEGG通路富集分析,并通过 AutoDock Tools 软件进行分子对接。结果 筛选后得到金芪清疏颗粒209个活性成分,1041个作用靶点;与CAP共同作用靶点312个,经PPI网络筛选后,得到64个核心靶点。GO富集分析共571个生物过程、68个细胞组分、199个分子功能,KEGG通路富集分析共165条通路。主要涉及蛋白作用,细胞凋亡,MAPK信号通路等。分子对接提示核心靶点与核心成分均具有较好结合能力。结论 金芪清疏颗粒治疗CAP的作用机制可能与其调控Akt、MAPK信号通路、改善氧化应激等作用途径,发挥抗炎、抗氧化作用有关,为后续进一步深入研究其具体作用机制奠定基础。
中文关键词:金芪清疏颗粒  社区获得性肺炎  网络药理学  炎症反应  氧化应激
 
Network pharmacology and molecular docking-based study on the potential mechanism of JQQSG for the treatment of CAP
Abstract:Objective To investigate the possible mechanism of action of Jinqi Qingshu Granules (JQQS) in the treatment of community-acquired pneumonia (CAP) by using network pharmacology and molecular docking technology. Methods The TCMSP database and SwissTargetPrediction database were used to obtain and screen the active ingredients and targets of JQQS, and GeneCards, OMIM, TTD, and DisGeNET databases were used to search for the predicted targets of CAP, and the two targets were mapped and then imported into STRING database to construct a PPI network to screen the key targets. After mapping the two targets, we imported them into the STRING database to construct a PPI network to screen the key targets and then analyzed the GO and KEGG pathway enrichment by using the DAVID database, and carried out molecular docking by using the AutoDock Tools software. Results 209 active ingredients and 1041 targets of JQQS were obtained after screening; 312 targets were co-activated with CAP, and 64 core targets were obtained after PPI network screening. 571 biological processes, 68 cellular components, and 199 molecular functions were analyzed by GO enrichment, and 165 KEGG pathways were analyzed by KEGG pathway enrichment. Mainly involved in protein action, apoptosis and MAPK signaling pathway. Molecular docking suggests that the core target and the core components all have good binding ability. Conclusion The mechanism of action of JQQS in the treatment of CAP may be related to its regulation of Akt、MAPK signaling pathway, improvement of oxidative stress, and other pathways to exert anti-inflammatory and antioxidant effects, which lays the foundation for further in-depth study of its specific mechanism of action.
keywords:JQQS  community-acquired pneumonia  network pharmacology  inflammatory  response to oxidativeStress
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