[1]石威,张俊忠,解鹏超,等.基于网络药理学和分子对接探析淫羊藿-牛膝药对治疗股骨头坏死的作用机制[J].西部中医药,2022,35(04):35-41.[doi:10.12174/j.issn.2096-9600.2022.04.09]
 SHI Wei,ZHANG Junzhong,XIE Pengchao,et al.Study on the Mechanism of Yinyanghuo-Niuxi Drug Pair in Treating Femoral Head Necrosis Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2022,35(04):35-41.[doi:10.12174/j.issn.2096-9600.2022.04.09]
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基于网络药理学和分子对接探析淫羊藿-牛膝药对治疗股骨头坏死的作用机制
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《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
35
期数:
2022年04期
页码:
35-41
栏目:
药理研究
出版日期:
2022-04-15

文章信息/Info

Title:
Study on the Mechanism of Yinyanghuo-Niuxi Drug Pair in Treating Femoral Head Necrosis Based on Network Pharmacology and Molecular Docking
作者:
石威1 张俊忠2 解鹏超3 侯燕4 余昕4 李磊4 姜红江124
1.安徽中医药大学研究生院,安徽 合肥 230000
2.山东中医药大学
3.滨州市中医医院
4.山东省文登整骨医院
Author(s):
SHI Wei1 ZHANG Junzhong2 XIE Pengchao3 HOU Yan4 YU Xin4 LI Lei4 JIANG Hongjiang124
1.Graduate School, Anhui University of Chinese Medicine, HeFei 230000, China
2.Shandong University of Chinese Medicine
3.Binzhou Hospital of Traditional Chinese Medicine
4.Shandong Wendeng Osteopathic Hospital
关键词:
网络药理学分子对接淫羊藿牛膝股骨头坏死分子机制
Keywords:
network pharmacologymolecular dockingfemoral head necrosismolecular mechanism
分类号:
R285
DOI:
10.12174/j.issn.2096-9600.2022.04.09
文献标志码:
A
摘要:
目的基于网络药理学方法探析淫羊藿-牛膝药对治疗股骨头坏死的药效物质基础与潜在的分子作用机制。 方法通过中药系统药理数据库和分析平台(traditional Chinese medicine systems pharmacology database and analysis platform,TCMSP)挖掘中药淫羊藿、牛膝的主要化学成分,根据ADME筛选出药物活性成分和药物作用的有效蛋白质靶点并通过Uniprot数据库对靶点信息进行标准化;通过GeneCard、OMIM、DrugBank数据库检索股骨头坏死主要作用靶点,借助Cytoscape软件制作PPI互作网络图,并进一步挖掘出更为重要的靶点蛋白;根据Metascape数据库进行GO分析和KEGG通路富集分析,最后对有效成分和核心靶点的结合度进行分子对接验证。 结果淫羊藿-牛膝药对调治股骨头坏死的核心活性成分为槲皮素、山柰酚、汉黄芩素等,核心靶点有TP53、PPARG、PTGS2等。淫羊藿-牛膝药对调治股骨头坏死的生物学通路主要作用于癌症通路、PI3K-Akt信号通路、MAPK信号通路以及HIF-1信号通路等。分子对接结果示山柰酚与TP53、槲皮素与TP53结合力强。 结论淫羊藿-牛膝药对通过槲皮素、山柰酚等成分作用于TP53、PPARG等靶点,癌症通路、PI3K-Akt、MAPK、HIF-1等信号通路密切参与其中,在调治股骨头坏死中发挥了抗炎、恢复成骨细胞等作用。
Abstract:
ObjectiveTo explore the potential molecular mechanism and pharmacodynamic material basis of Yinyanghuo (longspur epimedium)-Niuxi (radix achyranthis bidentatae) drug pair in treating femoral head necrosis based on the method of network pharmacology. MethodsThe main chemical ingredients of Yinyanghuo and Niuxi were unearthed through TCMSP database, the active ingredients of herbs and the effective protein targets for drug actions were screened according to ADME, and the target information was normalized through the Uniprot database; the main targets of femoral head necrosis were retrieved through GeneCard, OMIM and DrugBank database, PPI network diagram was made by using Cytoscape software, to further excavate more important target protein; GO analysis and KEGG pathway enrichment analysis were performed based on Metascape database, consequently to verify the binding degree between the active ingredients and the core targets by molecular docking. ResultsThe core active ingredients of Yinyanghuo-Niuxi in the regulation of femoral head necrosis are quercetin, kaempferol and baicalin, the core targets are TP53, PPARG and PTGS2. Biological pathway of Yinyanghuo-Niuxi in the regulation of femoral head necrosis mainly acts on cancer pathway, PI3K-Akt signaling pathway, MAPK signaling pathway and HIF-1 signaling pathway. The molecular docking results displayed that the adhesion between kaempferol and TP53, quercetin and TP53 are strong. ConclusionYinyanghuo-Niuxi exert anti-inflammatory effects and restore osteoblasts in the regulation and treatment of femoral head necrosis by acting on TP53 and PPARG targets with quercetin and kaempferol, cancer pathway, P13K-AKt, MAPK and HF-1 signaling pathway are closely involved in the process.

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备注/Memo

备注/Memo:
石威(1993—),男,在读硕士研究生,医师。研究方向:骨与关节损伤、骨不连。国家自然科学基金(82074579);威海市第四批中医重点专科建设项目(威卫办[2019]87号)。
更新日期/Last Update: 2022-06-24