基于网络药理学及分子对接探讨余甘子抗疲劳的作用机制
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上海中医药大学中医药人工智能学院

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R285

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上海中医药大学科技发展基金(23KFL029);上海中医药慢性病防治与健康服务省部共建协同创新中心(2021科技02-37)


Potential Mechanism of Phyllanthus emblica L. in Alleviating Fatigue Based on Network Pharmacology and Molecular Docking
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School of Artificial Intelligence in Traditional Chinese Medicine,Shanghai University of Traditional Chinese Medicine

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    摘要:

    基于网络药理学及分子对接探讨余甘子抗疲劳的作用机制。依托TCMSP(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform)数据库筛选余甘子活性成分,借助SwissTarget Prediction在线工具,预测活性成分潜在作用靶点;整合DrugBank、DisGeNET、GeneCards及DigSee数据库构建疲劳疾病靶点集;将余甘子活性靶点与疲劳靶交集映射,基于STRING数据库构建靶点蛋白互作用网络(Protein-Protein Interaction networks,PPI)。使用Cytoscape软件分析拓扑属性挖掘核心靶点;通过David数据库完成核心靶点的基因本体GO(Gene Ontology)功能注释与京都基因与基因组百科全书KEGG(Kyoto Encyclopedia of Genes and Genomes)通路富集分析,最后利用AutoDock Vina、PyMOL等软件进行分子对接验证。结果筛选得到余甘子活性成分18个,对应144个靶点,疲劳靶点1 431个,交集靶点47个,其中关键活性成分7个,核心靶点7个;GO功能富集生物过程分析主要涉及磷酸化、信号转导及凋亡负调控等过程,KEGG通路富集分析主要包括PI3K-Akt通路、内分泌抵抗及MAPK通路等;分子对接验证显示活性成分与靶点间结合稳定、结合能较高。可见余甘子主要通过quercetin、luteolin、kaempferol、ellagic acid等成分作用于EGFR、ESR1、AKT1等靶点,调控PI3K-Akt、内分泌抵抗、MAPK等信号通路,通过能量代谢重编程、线粒体质量控制、氧化-抗氧化平衡、细胞损伤修复、自噬流调节及神经-内分泌-免疫网络等机制,发挥抗疲劳的作用。研究结果为余甘子进一步的实验研究及药食同源类健康产品的开发提供了参考。

    Abstract:

    In order to clarify the potential anti-fatigue mechanism of Phyllanthus emblica L., a systematic investigation was conducted based on network pharmacology and molecular docking. The active chemical constituents of Phyllanthus emblica L. were systematically screened using the TCMSP (Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform) database, and their potential targets were predicted with the SwissTarget Prediction online tool. A fatigue-related disease target set was constructed by integrating data from multiple databases, including DrugBank, DisGeNET, GeneCards, and DigSee. The active component targets of Phyllanthus emblica L. were mapped onto the fatigue-related target set to identify shared effect targets, and a protein-protein interaction (PPI) network was subsequently constructed based on the STRING database. The topological properties of the PPI network were analyzed using Cytoscape software to identify potential core targets. Gene Ontology (GO) functional annotation and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of the core targets were performed using the David database to elucidate their core biological functions and key regulatory pathways. Finally, molecular docking validation was conducted using AutoDock Vina and PyMOL software. The results revealed that 18 active constituents of Phyllanthus emblica L. were obtained, corresponding to 144 disease-related targets, while 1,431 fatigue-related targets were identified, yielding 47 constituent-disease intersection targets, from which 7 key active constituents and 7 core targets were screened. GO functional enrichment analysis of biological processes indicated that these core targets were mainly involved in phosphorylation, signal transduction, and negative regulation of apoptotic processes. KEGG pathway enrichment analysis demonstrated that the principal pathways included the PI3K-Akt signaling pathway, endocrine resistance, and the MAPK signaling pathway. Molecular docking validation confirmed stable interactions and high binding energies between the active constituents and their targets. These findings suggest that Phyllanthus emblica L. exerts its anti-fatigue effects primarily through constituents such as quercetin, luteolin, kaempferol, and ellagic acid, which act on targets including EGFR, ESR1, and AKT1, thereby regulating the PI3K-Akt, endocrine resistance, and MAPK signaling pathways via mechanisms encompassing energy metabolism reprogramming, mitochondrial quality control, oxidative-antioxidative balance, cellular damage repair, autophagic flux regulation, and the neuro-endocrine-immune network. The results provide a reference for further experimental investigations of Phyllanthus emblica L. and the development of medicine-food homology health products.

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张宝军,洪燕龙,张磊,等. 基于网络药理学及分子对接探讨余甘子抗疲劳的作用机制[J]. 科学技术与工程, , ():

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  • 收稿日期:2026-04-07
  • 最后修改日期:2026-06-11
  • 录用日期:2026-07-27
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