摘要
目的丹参是一种著名的传统中药,已被证明可以抑制各种人类癌症的肿瘤发生。然而,丹参对口腔鳞状细胞癌(OSCC)的作用及其潜在作用机制仍有待充分阐明。该文通过网络药理学与分子对接技术探讨丹参对OSCC抑制作用的潜在机制。方法运用中药系统药理学分析平台(TCMSP)对丹参的活性成分靶点及药物作用靶点基因进行筛选。通过GeneCards数据库获得OSCC相关的靶点,二者进行韦恩分析得到交集靶点。采用Cytoscape软件构建“药物-成分-靶点”网络,获得核心活性成分。交集靶点导入Metascape数据库进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析。运用String数据库构建蛋白质-蛋白质互作(PPI)网络,使用Cytoscape软件优化并借助CytoHubba插件得到核心靶点。使用Autodock软件软件进行核心靶点及核心活性成分的分子对接和可视化。结果网络药理学结果显示,丹参中有59个相关活性成分,138个对应靶点,OSCC相关靶点有3209个,获取101个交集靶点。筛选得到的核心活性成分为木犀草素、丹参酮ⅡA和二氢丹参内酯,PPI分析得到的核心靶点为肿瘤蛋白53(TP53)、B淋巴细胞瘤-2(BCL2)、丝氨酸/苏氨酸蛋白激酶AKT1。GO分析结果发现,交集靶点基因在转录调节、细胞凋亡的调节、基因表达调控、细胞增殖的调节等方面具有特异性作用。KEGG通路分析,交集靶点基因显著富集在癌症通路、前列腺癌、脂质和动脉粥样硬化、乙型肝炎、PI3K/Akt信号通路等,表明丹参具有较强的抗癌作用。分子对接提示,核心活性成分与核心靶点的结构稳定,具有强结合活性。结论丹参对OSCC的抑制作用具有多靶点、多通路的特点,为进一步的研究和药物研发提供了依据。
【Objective】To investigate the potential mechanism of Danshen(Radix et Rhizoma Salviae Miltiorrhizae)inhibiting oral squamous cell carcinoma(OSCC)based on network pharmacology and molecular docking.【Methods】Based on the Traditional Chinese Medicine Systems Pharmacology Database And Analysis Platform(TCMSP)database,the targets of Danshen were obtained.GeneCards database was searched to identify the related targets of OSCC.The Venny tool was used to obtain its intersection targets,the Cytoscape 3.7.2 software system was used to created the component target network diagram,then the STRING system was used for protein-protein interaction(PPI)network analysis,and the Metascape platform was used for GO and KEGG enrichment analysis.Finally,AutoDock Tools was used for molecular docking.【Results】A total of 59 active ingredients were obtained from Danshen,the components such as luteolin,tanshinone IIA,dihydrotanshinlactone are more critical.There are 101 targets related to OSCC,among which the most important are TP53,BCL2,AKT1,etc.Gene Ontology(GO)analysis revealed that the intersecting target genes exhibit specific functions in transcriptional regulation,the regulation of apoptosis,gene expression control,and the regulation of cell proliferation.Kyoto Encyclopedia of Genes and Genomes(KEGG)is mainly related to signal pathways such as cancer,prostate cancer,lipid and atherosclerosis,hepatitis B and PI3K/Akt signaling pathway,indicating that Danshen has strong anti-cancer effects.Molecular docking also confirmed a good binding force between the two.【Conclusion】Danshen can improve OSCC through multiple molecules and pathways,which provides a basis for further research and drug development.
作者
武婧
刘欣
陈宁宁
WU Jing;LIU Xin;CHEN Ningning(Beijing Aerospace General Hospital,Beijing 100076,China)
出处
《中国医学工程》
2025年第11期25-32,共8页
China Medical Engineering
关键词
丹参
口腔鳞状细胞癌
网络药理学
分子对接
Danshen
oral squamous cell carcinoma
network pharmacology
molecular docking
