摘要
目的:基于网络药理学和生物信息学手段,研究金花茶花抗乳腺癌的药效物质及可能机制。方法:通过检索文献和Swiss TargetPredition数据库收集金花茶花的活性成分和相应靶标,从DisGeNET、TTD、DrugBank、GEO和TCGA数据库获取乳腺癌相关靶标。使用ClusterProfiler包进行GO功能和KEGG通路富集分析。通过Cytoscape数据库构建PPI网络,经拓扑分析及预后价值分析筛选出核心成分和关键靶标。最后利用AutoDock Vina对核心成分和关键靶标进行分子对接。结果:通过匹配获得潜在靶标109个,对应36个活性成分,拓扑分析筛选出6个核心成分。GO分析和KEGG富集分析表明,金花茶花通过PI3K-Akt、MAPK、Ras和Rap1等信号通路富集发挥抗乳腺癌作用。生存分析获得11个关键靶标(ESR1、VEGFA、CASP3、SRC、ERBB2、MDM2、PI3KCA、PGR、PPARG、AR、MMP9)。分子对接结果表明,金花茶花核心成分与关键靶标蛋白具有良好的结合作用。结论:该研究初步揭示了金花茶花抗乳腺癌的药效物质、作用靶标和潜在机制,发现其作用是多成分、多靶点、多途径的,为今后的分子生物学实验奠定了基础。
Objective:To investigate the bioactive compounds and mechanisms of Camellia nitidissima Chi in breast canc-er treatment based on network pharmacology and bioinformatics.Methods:The compounds were collected from the lit-erature.Swiss TargetPredition was used to screen bioactive compounds and collect corresponding targets.The targets corresponding to breast cancer were obtained using DisGeNET and TTD,DrugBank,combined with GEO and TCGA chips and then overlapped to get intersections,representing potential anti-breast cancer targets of Camellia nitidissima Chi.Gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were per-formed using the ClusterProfiler package.A protein-protein interaction network was constructed from the Cytoscape database,and the core compounds and targets were screened according to the topological and prognostic value analyses.Finally,Molecular docking technology was conducted by AutoDock Vina to verify the core compound's targets.Results:Thirty-six active compounds of Camellia nitidissima Chiwere were involved in 109predicted breast cancer targets,and 6core compounds were screened by topological analysis.The GO analysis and KEGG enrichment analysis suggested that Camellia nitidissima Chi worked against breast cancer via PI3K-Akt,MAPK,Ras,and Rap1signaling pathways.After survival analysis of the Camellia nitidissima Chi potential targets against breast cancer,11key target genes(ESR1,VEGFA,CASP3,SRC,ERBB2,MDM2,PI3KCA,PGR,PPARG,AR,MMP9)that were highly responsible for the therapeutic effects of CNC against BC were obtained.The molecular docking proved that the combined activity of core compounds of Camellia nitidissima Chi with core targets was excellent.Conclusion:This study preliminarily revealed the therapeutic matter,key targets,and potential mechanism of Camellia nitidissima Chi against breast cancer.Its function was multiple ingredients,targets,and pathways,which laid a foundation for future molecular biological experiments.
作者
甘玲
杨扬
Gan Ling;Yang Yang(College of Pharmacy,Guilin Medical University,Guilin 541004,China)
出处
《亚太传统医药》
2023年第4期141-149,共9页
Asia-Pacific Traditional Medicine
基金
国家自然科学基金(32060090)
广西自然科学基金(2021JJA130119)。
关键词
乳腺癌
金花茶花
网络药理学
生物信息学
分子对接
Breast Cancer
Camellia Nitidissima Chi
Network Pharmacology
Bioinformatics
Molecular Docking
