[1]王一名,刘苏燕,谭娇丽,等.基于网络药理学探讨复方斑蝥胶囊调控乳腺癌铁死亡的机制研究[J].福建医药杂志,2024,46(01):106-112.[doi:10.20148/j.fmj.2024.01.030]
　WANG Yiming,LIU Suyan,TAN Jiaoli,et al.Research on the mechanism of compound mylabris capsules regulating ferroptosis in breast cancer based on network pharmacology and molecular docking[J].FUJIAN MEDICAL JOURNAL,2024,46(01):106-112.[doi:10.20148/j.fmj.2024.01.030]
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基于网络药理学探讨复方斑蝥胶囊调控乳腺癌铁死亡的机制研究()
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《福建医药杂志》[ISSN:1002-2600/CN:35-1071/R]

卷:
46
期数:
2024年01期
页码:
106-112
栏目:
基础研究
出版日期:
2024-02-15

文章信息/Info

Title:
Research on the mechanism of compound mylabris capsules regulating ferroptosis in breast cancer based on network pharmacology and molecular docking
文章编号:
1002-2600（2024）01-0106-07
作者:
王一名1; 刘苏燕1; 谭娇丽1; 蔡加琴2; 魏晓霞2; 孙红1; 2
1 福建中医药大学，福州350122；2 福建医科大学省立临床医学院 福建省立医院药学部，福州 350001
Author(s):
WANG Yiming1;  LIU Suyan1;  TAN Jiaoli1;  CAI Jiaqin2;  WEI Xiaoxia2;  SUN Hong1; 2
1 Fujian University of Traditional Chinese Medicine, Fuzhou, Fujian 350122, China; 2 Department of Pharmacy, Fujian Provincial Hospital, Provincial Clinical Medical College of Fujian Medical University, Fuzhou, Fujian 350001, China
关键词:
复方斑蝥胶囊; 乳腺癌; 铁死亡; 网络药理学
Keywords:
compound mylabris capsules;  breast cancer;  ferroptosis;  network pharmacology
分类号:
R737.9
DOI:
10.20148/j.fmj.2024.01.030
文献标志码:
A
摘要:
目的本研究旨在通过网络药理学探讨复方斑蝥胶囊（CMC）调控乳腺癌（BC）铁死亡的可能靶标及作用机制。方法分别利用TCMSP、Swiss Target Prediction、GeneCards、FerrDb等数据库获得CMC、BC以及调控铁死亡的相关靶点。利用STING网站构建药物-疾病交集靶点的蛋白相互作用信息图（PPI）。运用Cytoscape软件构建生成药物-活性成分-作用靶点网络图，再进行KEGG和GO功能富集分析，并通过分子对接来模拟活性成分作用于靶蛋白的结合情况，最后通过GEPIA、HPA和cBioPortal数据库验证核心靶点在乳腺癌中的表达及突变情况。结果共获得198个活性化学成分，药物-疾病共同靶蛋白基因51个。PPI显示，关键靶点为TP53、IL6、EGFR、HIF1A、STAT3。主要活性成分为山奈酚、槲皮素、异鼠李素、常春藤皂苷元、β-谷甾醇。KEGG通路富集分析表明，主要涉及FoxO、NF-kappa B、Hippo等信号通路。分子对接结果表明，主要活性化合物与关键靶点均具有良好的结合活性。生物信息学结果表明，BC组织中IL6和EGFR的mRNA水平高表达，且TP53的预后价值差异有统计学意义（P<0.05）。cBioPortal工具显示，1 756例患者中有658例（37.5%）存在基因突变。结论复方斑蝥胶囊可能通过多成分、多靶点、多途径的方式发挥调控铁死亡治疗BC的作用，为其临床应用提供参考依据。
Abstract:
ObjectiveTo identify the potential targets and mechanism of compound mylabris capsules （CMC）regulating ferroptosis in breast cancer （BC）based on network pharmacology.MethodsTCMSP, Swiss Target Prediction, GeneCards, FerrDb and other databases were used to obtain the CMC, BC and regulating ferroptosis related targets.The protein-protein interaction（PPI）information maps related to BC, ferroptosis and CMC were constructed by using STING website.Cytoscape software was used to construct and generate drug-active ingredient-target network maps, and then KEGG and GO functional enrichment analyses were performed to investigate the mechanism of action of CMC regulating ferroptosis in breast cancer（BC）, and molecular docking was used to simulate the binding of active ingredients acting on target proteins.Finally, GEPIA, HPA and cBioPortal databases were used to verify the expression and mutation of the core targets in breast cancer.ResultsA total of 198 active ingredients were obtained.There were 51 drug-disease common target proteins.PPl showed that the key targets included TP53, IL6, EGFR, HIF1A and STAT3.The prominent active ingredients were Kaempferol, Quercetin, Isorhamnetin, Hederagenin, and beta-sitosterol.KEGG pathway enrichment analysis showed that the key target genes were mainly involved in FoxO signaling path-way, NF-kappa B signaling pathway, and Hippo signaling pathway.The result of molecular docking showed that the target and the component had a certain degree of binding.Bioinformatics results showed that the mRNA levels of IL6 and EGFR were significantly higher in BC tissues, and the prognostic value of TP53 was significantly different（P<0.05）.The cBioPortal tool showed that 658 of 1 756 patients（37.5%）had gene mutations.ConclusionCMC may play a role in regulating ferroptosis in the treatment of BC through multi-components, multi-targets and multi-pathways, which provides reference for its clinical application.

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备注/Memo

备注/Memo:
通信作者：孙红，Email: sunhong7777@fjmu.edu.cn
更新日期/Last Update: 2024-02-15