[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]
点击复制

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

《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:
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1,2,4
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 Hongjiang1,2,4
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 pharmacology; molecular docking; femoral head necrosis; molecular 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.

相似文献/References:

[1]田颢颐,田耘.基于网络药理学方法探讨活血药治疗IgA肾病的作用机制[J].西部中医药,2026,39(01):87.[doi:10.12174/j.issn.2096-9600.2026.01.16]
　TIAN Haoyi,TIAN Yun.Network Pharmacology-based Exploration into the Mechanism of Blood-activating Drugs in the Treatment of IgA Nephropathy[J].Western Journal of Traditional Chinese Medicine,2026,39(04):87.[doi:10.12174/j.issn.2096-9600.2026.01.16]
[2]王嘉宁,王健.基于数据挖掘和网络药理学方法探讨惊恐障碍的中药治疗机制[J].西部中医药,2026,39(01):107.[doi:10.12174/j.issn.2096-9600.2026.01.18]
　WANG Jia?ning,WANG Jian.Mechanism of TCM Treatment for Panic Disorder Based on Data Mining and Network Pharmacology[J].Western Journal of Traditional Chinese Medicine,2026,39(04):107.[doi:10.12174/j.issn.2096-9600.2026.01.18]
[3]偶勇,古娜,晁旭.基于网络药理学探讨黄芪-莪术治疗肝癌的作用机制[J].西部中医药,2026,39(01):129.[doi:10.12174/j.issn.2096-9600.2026.01.21]
　OU Yong,GU Na,CHAO Xu.Network Pharmacology-based Exploration into the Mechanism of Huangqi-Ezhu in Treating Liver Cancer[J].Western Journal of Traditional Chinese Medicine,2026,39(04):129.[doi:10.12174/j.issn.2096-9600.2026.01.21]
[4]韩燕鸿,李君,潘建科,等.基于网络药理学方法探讨丹参-牡丹皮配伍治疗膝骨性关节炎的作用机制[J].西部中医药,2026,39(01):65.[doi:10.12174/j.issn.2096-9600.2026.01.13]
　HAN Yanhong,LI Jun,PAN Jianke,et al.Network Pharmacology-based Discussion on the Mechanism of Danshen-Mudanpi Combination in Treating Knee Osteoarthritis[J].Western Journal of Traditional Chinese Medicine,2026,39(04):65.[doi:10.12174/j.issn.2096-9600.2026.01.13]
[5]姚帅君,温岩,朱建华,等.基于数据挖掘和网络药理学的含党参方剂治疗心悸用药规律及分子机制研究[J].西部中医药,2026,39(03):122.[doi:10.12174/j.issn.2096-9600.2026.03.23]
　YAO Shuaijun,WEN Yan,ZHU Jianhua,et al.Medication Rules and Molecular Mechanisms of Dangshen-Containing Formulas in the Treatment of Palpitation: A Study Based on Data Mining and Network Pharmacology[J].Western Journal of Traditional Chinese Medicine,2026,39(04):122.[doi:10.12174/j.issn.2096-9600.2026.03.23]
[6]赵贺华,杨丽君.基于网络药理学探讨黄芩抗巨细胞病毒感染的作用机制[J].西部中医药,2025,38(08):37.[doi:10.12174/j.issn.2096-9600.2025.08.09]
　ZHAO Hehua,YANG Lijun.Network Pharmacology-based Discussion on the Mechanism of Huangqin in the Treatment of Cytomegalovirus Infection[J].Western Journal of Traditional Chinese Medicine,2025,38(04):37.[doi:10.12174/j.issn.2096-9600.2025.08.09]
[7]高世龙,杨艳玲,蔡钦钦,等.基于GEO差异表达基因与网络药理学探讨黄芩经铁死亡途径调控2型糖尿病作用机制[J].西部中医药,2025,38(10):81.[doi:10.12174/j.issn.2096-9600.2025.10.14]
　GAO Shilong,YANG Yanling,CAI Qinqin,et al.The Mechanism of Huangqin Regulation in Type 2 Diabetes Mellitus via Ferroptosis Pathway Based on GEO Differentially Expressed Genes and Network Pharmacology[J].Western Journal of Traditional Chinese Medicine,2025,38(04):81.[doi:10.12174/j.issn.2096-9600.2025.10.14]
[8]陈诗,李素领,刘江凯,等.小柴胡汤治疗原发性肝癌癌性发热的网络药理机制研究[J].西部中医药,2025,38(09):54.[doi:10.12174/j.issn.2096-9600.2025.09.11]
　CHEN Shi,LI Suling,LIU Jiangkai,et al.Network Pharmacology-based Study on Xiaochaihu Decoction in the Treatment of Primary Hepatocarcinoma Fever[J].Western Journal of Traditional Chinese Medicine,2025,38(04):54.[doi:10.12174/j.issn.2096-9600.2025.09.11]
[9]张培培,杨欣,梁国强,等.基于数据挖掘和网络药理学探讨叶天士治疗痢疾用药规律[J].西部中医药,2025,38(11):34.[doi:10.12174/j.issn.2096-9600.2025.11.07]
　ZHANG Peipei,YANG Xin,LIANG Guoqiang,et al.Ye Tianshi?s Medication Rule for the Treatment of Dysentery Based on Data Mining and Network Pharmacology[J].Western Journal of Traditional Chinese Medicine,2025,38(04):34.[doi:10.12174/j.issn.2096-9600.2025.11.07]
[10]杨鹤年,张津铖,吴宿慧,等.生、熟地黄“生熟异用”功效差异的机制及质量标志物探析[J].西部中医药,2025,38(11):47.[doi:10.12174/j.issn.2096-9600.2025.11.09]
　YANG Henian,ZHANG Jincheng,WU Suhui,et al.Preliminary Study on the Mechanism of Efficacy Difference between Raw and Prepared Rhizoma Rehmanniae, and Quality Markers[J].Western Journal of Traditional Chinese Medicine,2025,38(04):47.[doi:10.12174/j.issn.2096-9600.2025.11.09]
[11]黄康勤.基于网络药理学预测穿心莲内酯抗呼吸道感染的分子作用机制[J].西部中医药,2022,35(03):33.[doi:10.12174/j.issn.2096-9600.2022.03.08]
　HUANG Kangqin.Molecular Mechanism of Andrographolide against Respiratory Tract Infection Predicted by Network Pharmacology[J].Western Journal of Traditional Chinese Medicine,2022,35(04):33.[doi:10.12174/j.issn.2096-9600.2022.03.08]
[12]古惠文,江勉君,朱君瑶,等.基于网络药理学及分子对接分析川芎嗪治疗脓毒症的作用机制[J].西部中医药,2022,35(10):17.[doi:10.12174/j.issn.2096-9600.2022.10.05]
　GU Huiwen,JIANG Mianjun,ZHU Junyao,et al.The Mechanism of Treating Sepsis by Ligustrazine Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2022,35(04):17.[doi:10.12174/j.issn.2096-9600.2022.10.05]
[13]唐小龙,杨丽霞,缪延栋,等.基于网络药理学探讨“兰州方”治疗急性髓系白血病的机制[J].西部中医药,2022,35(10):35.[doi:10.12174/j.issn.2096-9600.2022.10.08]
　TANG Xiaolong,YANG Lixia,MIU Yandong,et al.The Effects of "Lanzhou Prescription" in the Treatment of Acute Myelogenous Leukemia Based on Network Pharmacology[J].Western Journal of Traditional Chinese Medicine,2022,35(04):35.[doi:10.12174/j.issn.2096-9600.2022.10.08]
[14]李康梅,何国珍,黎明星,等.基于网络药理学和分子对接探讨班氏促卵助孕汤治疗卵巢储备功能低下的研究[J].西部中医药,2022,35(12):65.[doi:10.12174/j.issn.2096-9600.2022.12.14]
　LI Kangmei,HE Guozhen,LI Mingxing,et al.Study on the Mechanism of Treating Diminished Ovarian Reserve with Ban's Culuan Zhuyun Tang Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2022,35(04):65.[doi:10.12174/j.issn.2096-9600.2022.12.14]
[15]吴戈平,胡薏敏,谢纬,等.基于网络药理学探讨补肺活血胶囊干预肺结节的作用机制[J].西部中医药,2023,36(04):16.[doi:10.12174/j.issn.2096-9600.2023.04.04]
　WU Geping,HU Yimin,XIE Wei,et al.Network Pharmacology-based Investigation of the Mechanism of Bufei Huoxue Capsules in the Intervention of Pulmonary Nodule[J].Western Journal of Traditional Chinese Medicine,2023,36(04):16.[doi:10.12174/j.issn.2096-9600.2023.04.04]
[16]秦晓慧,罗丹,张力.基于网络药理学及分子对接探讨益气活血方治疗深静脉血栓形成的作用机制[J].西部中医药,2023,36(04):73.[doi:10.12174/j.issn.2096-9600.2023.04.17]
　QIN Xiaohui,LUO Dan,ZHANG Li.The Mechanism of Invigorating-Qi Activating-blood Prescription in the Treatment of Deep Vein Thrombosis Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2023,36(04):73.[doi:10.12174/j.issn.2096-9600.2023.04.17]
[17]梁五林,崔爽,张明倩,等.基于网络药理学和分子对接技术探讨红花黄色素注射液治疗心肌缺血的作用机制[J].西部中医药,2023,36(05):23.[doi:10.12174/j.issn.2096-9600.2023.05.05]
　LIANG WuLin,CUI Shuang,ZHANG Mingqian,et al.The Mechanism of Treating Myocardial Ischemia by Safflor Yellow Injection Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2023,36(04):23.[doi:10.12174/j.issn.2096-9600.2023.05.05]
[18]周彤,胡帅航,姚子昂,等.基于网络药理学和分子对接方法探讨侯炜教授辨治脑胶质瘤的用药机制[J].西部中医药,2023,36(07):6.[doi:10.12174/j.issn.2096-9600.2023.07.02]
　ZHOU Tong,HU Shuaihang,YAO Ziang,et al.Discussion on Professor Hou Wei's Drug Rule of Differentiating and Treating Glioma Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2023,36(04):6.[doi:10.12174/j.issn.2096-9600.2023.07.02]
[19]胡亚莉,邱金清,韩立柱,等.基于通降和胃法与网络药理学方法探讨半夏-枳实-黄连干预慢性胃炎的作用机制[J].西部中医药,2023,36(07):31.[doi:10.12174/j.issn.2096-9600.2023.07.07]
　HU Yali,QIU Jinqing,HAN Lizhu,et al.The Intervention Effects of Banxia-Zhishi-Huanglian on Chronic Gastritis Based on Tongjiang Hewei Method and Network Pharmacology Method[J].Western Journal of Traditional Chinese Medicine,2023,36(04):31.[doi:10.12174/j.issn.2096-9600.2023.07.07]
[20]张洋,陈萌,张虹玺.基于网络药理学与分子对接技术探讨麻子仁丸治疗功能性便秘的作用机制[J].西部中医药,2023,36(08):1.[doi:10.12174/j.issn.2096-9600.2023.08.01]
　ZHANG Yang,CHEN Meng,ZHANG Hongxi.The Mechanism of Maziren Pill in the Treatment of Functional Constipation Based on Network Pharmacology and Molecular Docking Technology[J].Western Journal of Traditional Chinese Medicine,2023,36(04):1.[doi:10.12174/j.issn.2096-9600.2023.08.01]

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