今日药学

2021, v.31(11) 827-833

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基于网络药理学和分子对接探讨小柴胡汤治疗慢性肾小球肾炎的机制研究
Study on the Mechanism of Xiaochaihu Decoction in the Treatment of Chronic Glomerulonephritis Based on Network Pharmacology and Molecular Docking

刘健;刘嘉琴;李文群;伍俊妍;
LIU Jian;LIU Jiaqin;LI Wenqun;WU Junyan;Department of Pharmacy,The Second Xiangya Hospital of Central South University;Department of Pharmacy,Sun Yat-Sen Memorial Hospital,Sun Yat-Sen University;

摘要(Abstract):

目的基于网络药理学和分子对接探讨小柴胡汤治疗慢性肾小球肾炎(chronic glomerulonephritis, CGN)的作用机制。方法本研究通过TCMSP等数据库及文献检索小柴胡汤中组方药材的活性成分及靶点,利用GeneCards、OMIM和PharmGkb等数据库获取CGN疾病靶点,应用R语言筛选出小柴胡汤治疗CGN的主要靶点;采用Cytoscape软件构建小柴胡汤-慢性肾小球肾炎靶点调控网络,结合STRING数据库绘制蛋白相互作用网络,并利用R语言对预测的小柴胡汤作用靶点进行GO生物功能分析以及KEGG通路富集;选取关键作用靶点与活性成分进行分子对接;进一步探讨小柴胡汤治疗CGN的潜在作用机制。结果经过OB、DL初步筛选,获得小柴胡汤中活性成分214个和药物疾病交集基因122个,其中MAPK3、MAPK1、RELA等靶点可能与CGN密切相关,小柴胡汤治疗CGN主要涉及糖尿病并发症中的AGE-RAGE信号通路,IL-17信号通路,TNF信号通路等。结论小柴胡汤可能通过多成分、多靶点及多种通路治疗CGN,其抗炎及调节免疫的药理作用有待进一步实验验证。
OBJECTIVE To explore the mechanism of Xiaochaihu decoction in the treatment of chronic glomerulonephritis(CGN) based on network pharmacology and molecular docking. METHODS This study used TCMSP and other databases as well as literature to search the active ingredients and targets of the medicinal materials of Xiaochaihu decoction, and used databases such as GeneCards, OMIM and PharmGkb to obtain CGN disease targets, and used R language to screen out the main targets of Xiaochaihu decoction for CGN.Cytoscape software was used to construct the Xiaochaihu decoction-chronic glomerulonephritis target regulatory network, combined with the STRING database to map the protein and protein interaction network.And the R language was used to analyze the predicted Xiaochaihu decoction target points for GO biological function analysis and KEGG pathway enrichment collection, Key targets and active ingredients were selected for molecular docking.The potential mechanism of Xiaochaihu decoction was further explored in the treatment of CGN. RESULTS After preliminary screening of OB and DL,214 active ingredients in Xiaochaihu decoction and 122 drug disease intersection genes were obtained.Among them, MAPK3,MAPK1,RELA and other targets may be closely related to CGN.The treatment of CGN by Xiaochaihu decoction mainly involved AGE-RAGE signaling pathway in the complications of diabetes, IL-17 signaling pathway, TNF signaling pathway, etc. CONCLUSION Xiaochaihu decoction may treat CGN through multiple components, multiple targets and multiple pathways, and its anti-inflammatory and immune-regulating pharmacological effects need to be further experimentally verified.

关键词(KeyWords): 网络药理学;分子对接;小柴胡汤;慢性肾小球肾炎
network pharmacology;molecular docking;Xiaochaihu decoction;chronic glomerulonephritis

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作者(Author): 刘健;刘嘉琴;李文群;伍俊妍;
LIU Jian;LIU Jiaqin;LI Wenqun;WU Junyan;Department of Pharmacy,The Second Xiangya Hospital of Central South University;Department of Pharmacy,Sun Yat-Sen Memorial Hospital,Sun Yat-Sen University;

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