[1]曹焕泽,任玲,刘恭雪,等.基于网络药理学和分子对接技术探讨葛根素治疗早发性卵巢功能不全的作用机制[J].西部中医药,2024,37(10):64-70.[doi:10.12174/j.issn.2096-9600.2024.10.15]
　CAO Huanze,REN Ling,LIU Gongxue,et al.The Mechanism of Puerarin in the Treatment of Premature Ovarian Insufficiency Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2024,37(10):64-70.[doi:10.12174/j.issn.2096-9600.2024.10.15]
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基于网络药理学和分子对接技术探讨葛根素治疗早发性卵巢功能不全的作用机制
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《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
37
期数:
2024年10期
页码:
64-70
栏目:
二次研究
出版日期:
2024-10-15

文章信息/Info

Title:
The Mechanism of Puerarin in the Treatment of Premature Ovarian Insufficiency Based on Network Pharmacology and Molecular Docking
作者:
曹焕泽1, 任玲1, 刘恭雪1, 蔡平平2
1.山东中医药大学，山东 济南 250000
2.山东第一医科大学附属省立医院，山东 济南 250000
Author(s):
CAO Huanze1, REN Ling1, LIU Gongxue1, CAI Pingping2
1.Shandong University of Traditional Chinese Medicine, Jinan 250000, China
2.Shandong Provincial Hospital Affiliated to Shandong First Medical University, Jinan 250000, China
关键词:
早发性卵巢功能不全; 葛根素; 网络药理学; 分子对接; 作用机制
Keywords:
premature ovarian insufficiency; puerarin; network pharmacology; molecular docking; mechanism
分类号:
R271.19
DOI:
10.12174/j.issn.2096-9600.2024.10.15
文献标志码:
A
摘要:
目的采用网络药理学及分子对接技术探究葛根素治疗早发性卵巢功能不全（premature ovarian insufficiency，POI）的作用机制。 方法通过中药系统药理学数据库与分析平台（traditional Chinese medicine systems pharmacology database and analysis platform，TCMSP）、STITCH数据库、SwissTargetPrediction数据库、Sea数据库和比较毒理基因组学数据库（comparative toxicogenomics database，CTD）检索葛根素的潜在作用靶点；利用在线人类孟德尔遗传数据库（online mendelian inheritance in man，OMIM）、人类基因数据库（the human gene database，GeneCards）和DisGeNet数据库检索获得早发性卵巢功能不全相关基因靶点；利用Cytoscape软件构建葛根素治疗POI的化合物-靶点-疾病网络，通过STRING平台构建蛋白-蛋白互作（protein-protein interactions，PPI）网络，并利用核心靶基因导入基因功能注释数据库（the database for annotation visualization and integrated discovery，DAVID）进行基因本体论（gene ontology，GO）及京都基因与基因组百科全书（kyoto encyclopedia of genes and genomes，KEGG）信号通路富集分析；利用AutoDock Vina以及PyMol对葛根素与核心靶点进行分子对接验证。 结果共获得176个葛根素潜在作用靶点，478个POI相关基因；葛根素治疗POI的潜在靶点共54个，核心靶点29个，包括Akt1、IL-6、VEGFA、EGF、MAPK1、IGF1、TNF、ESR1、TGFB1、ALB等靶点；GO和KEGG富集分析显示生物过程及信号通路主要集中于细胞增殖、炎症反应、免疫反应、对雌二醇的反应、生殖细胞发展、PI3K-Akt信号通路、FoxO信号通路、TGFβ信号通路、mTOR信号通路、雌激素信号通路、催乳素信号通路等；分子对接结果显示葛根素与靶蛋白具有较好结合活性及较稳定构象。 结论葛根素治疗POI具有多成分、多靶点、多通路特点。
Abstract:
ObjectiveTo explore the mechanism of puerarin in the treatment of premature ovarian insu-fficiency (POI) using network pharmacology and molecular docking. MethodsThe potential targets of puerarin were searched from TCMSP, STITCH database, SwissTargetPrediction database, Sea database and comparative toxicogenomics database (CTD); the relevant genetic targets of POI were retrieved and obtained using OMIM, GeneCards and DisGeNet database; Cytoscape software was used to construct the network of compound-target-disease for the treatment of POI with puerarin, STRING platform was applied to construct protein-protein interac-tions (PPI) network, core target genes was imported into DAVID for GO and KEGG pathway enrichment analysis; AutoDockVina and PyMol were applied to conduct molecular docking validation of puerarin and core targets. ResultsA total of 176 potential targets of puerarin and 478 POI-related genes were obtained; there were 54 potential targets and 29 core targets of puerarin in the treatment of POI, including Akt1, IL-6, VEGFA, EGF, MAPK1, IGF1, TNF, ESR1, TGFB1, ALB; GO and KEGG enrichment analysis displayed that the biological process and signaling pathway were mainly concentrated in cellular proliferation, inflammatory reaction, immuno-logical reaction, the response to estradiol, reproductive cell development, PI3K-Akt signaling pathway, FoxO signaling pathway, TGFβ signaling pathway, mTOR signaling pathway, estrogen signaling pathway and prolactin signaling pathway; molecular docking results showed that puerarin has better binding activity and more stable conformation with target proteins. ConclusionPuerarin has multi-ingredient, multi-target and multipathway properties in the treatment of POI.

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备注/Memo

备注/Memo:
曹焕泽（1995—），女，硕士学位。研究方向：月经病及不孕症的临床研究。国家中医药管理局全国名老中医药专家李克勤传承工作室建设项目（国中医药人教函〔2018〕134号）；山东省重点研发计划项目（2019GSF108197）；山东省齐鲁扁仓中医药人才培育项目（鲁卫函〔2024〕78号）。
更新日期/Last Update: 2024-10-15