[1]潘彦宾,吴建春,田建辉,等.基于UPLC-Q-TOF/MS与网络药理学探讨白英抗非小细胞肺癌的化学成分及作用机制[J].西部中医药,2026,39(11):115-124.[doi:10.12174/j.issn.2096-9600.2026.11.19]
　PAN Yanbin,WU Jianchun,TIAN Jianhui,et al.Study on Chemical Constituents and Mechanism of Baiying against Non-Small Cell Lung Cancer Based on UPLC-Q-TOF/MS and Network Pharmacology[J].Western Journal of Traditional Chinese Medicine,2026,39(11):115-124.[doi:10.12174/j.issn.2096-9600.2026.11.19]
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基于UPLC-Q-TOF/MS与网络药理学探讨白英抗非小细胞肺癌的化学成分及作用机制()

《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
39
期数:
2026年11期
页码:
115-124
栏目:
二次研究
出版日期:
2026-10-27

文章信息/Info

Title:
Study on Chemical Constituents and Mechanism of Baiying against Non-Small Cell Lung Cancer Based on UPLC-Q-TOF/MS and Network Pharmacology
作者:
潘彦宾1, 吴建春2, 田建辉2, 骆莹滨2, 王宇立2, 李雁2
1.广州中医药大学深圳医院（福田），广东 深圳 518000
2.上海中医药大学附属上海市中医医院，上海 200071
Author(s):
PAN Yanbin1, WU Jianchun2, TIAN Jianhui2, LUO Yingbin2, WANG Yuli2, LI Yan2
1.Shenzhen Hospital (Futian) of Guangzhou University of Chinese Medicine, Shenzhen 518000, China
2.Shanghai Municipal Hospital of Traditional Chinese Medicine, Shanghai 200071, China
关键词:
非小细胞肺癌; 白英; 超高效液相色谱-高分辨质谱联用方法; 网络药理学; 分子对接; 化学成分; 分子机制
Keywords:
non-small cell lung cancer; UPLC-Q-TOF/MS; network pharmacology; molecular docking; chemical constituent; molecular mechanism
分类号:
R285
DOI:
10.12174/j.issn.2096-9600.2026.11.19
文献标志码:
A
摘要:
目的通过超高效液相色谱四极杆飞行时间串联质谱仪（UPLC-Q-TOF/MS）明确白英中的主要化学成分，并结合网络药理学与分子对接技术，进一步探讨其抗非小细胞肺癌（non-small cell lung cancer，NSCLC）的潜在作用机制。 方法采用UPLC-Q-TOF/MS分析白英中的化学成分，并在此基础上采用网络药理学方法，通过Chemmapper及PharmMapper数据库获取白英化学成分的作用靶点。同时，通过TCGA数据库获得NSCLC的差异表达基因（differentially expressed genes，DEGs）。采用韦恩图分析获得白英化学成分的作用靶点与NSCLC的差异基因的交集靶点。通过STRING数据库获得交集靶点的蛋白-蛋白互作（protein-protein interactions，PPI）网络，并提取其网络中的核心靶点。同时利用Cytoscape软件构建“药物-化合物-关键靶点-疾病”网络，并筛选出其中的核心化合物。然后，对核心靶点进行基因本体论（gene ontology，GO）功能富集分析和京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomes，KEGG）通路富集分析。最后，将核心靶点和核心化合物进行分子对接验证。 结果基于UPLC-Q-TOF/MS技术共得到白英中25种化学成分；将2029个药物靶点与4325个差异基因映射后，共获得288个交集靶点；PPI分析显示CDK1、TOP2A、RRM2、AURKB、CCNA2等为核心靶点；“药物-化合物-关键靶点-疾病”网络筛选得到Feruloylputrescine、N-trans-Feruloyloctopamine、N-trans-feruloyltyramine、Soladulcidine、Solasodine等核心化合物；GO富集分析共得到345条生物过程、37条细胞组分、32条分子功能注释；KEGG通路富集分析得到35条相关信号通路，主要包括细胞衰老、细胞周期、p53、病毒致癌作用、小细胞肺癌、DNA复制等信号通路；分子对接验证结果显示核心化合物与核心靶点均对接良好。 结论本研究初步明确了白英的化学成分，揭示了其抗NSCLC的药效靶点、生物途径及作用机制，为后续深入解析其药效物质基础及作用机制提供了一定参考依据。
Abstract:
ObjectiveTo identify the main chemical constituents in Baiying (Solanum lyratum Thunb) by ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS), and to further explore its potential mechanism against non-small cell lung cancer (NSCLC) by combining network pharmacology with molecular docking technology. MethodsUPLC-Q-TOF/MS was adopted to analyze the chemical constituents of Baiying. On this basis, network pharmacology was used to obtain the targets of chemical constituents of Baiying through Chemmapper and PharmMapper databases. Meanwhile, differentially expressed genes (DEGs) of NSCLC were acquired from The Cancer Genome Atlas (TCGA) database. Venn diagram analysis was performed to obtain the intersection targets between the targets of Baiying chemical constituents and DEGs of NSCLC. The protein-protein interactions (PPI) network of intersection targets was constructed from the STRING database, and the core targets were extracted from the network. Cytoscape software was used to build a "drug-compound-key target-disease" network and screen out the core compounds. Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were carried out on core targets. Finally, molecular docking verification was performed for core targets and core compounds. ResultsA total of 25 chemical constituents of Baiying were identified by UPLC-Q-TOF/MS. After mapping 2,029 drug targets with 4,325 DEGs, 288 intersection targets were obtained. PPI analysis showed that CDK1, TOP2A, RRM2, AURKB, CCNA2 were among the core targets. Core compounds including Feruloylputrescine, N-trans-Feruloyloctopamine, N-trans-feruloyltyramine, Soladulcidine and Solasodine were screened out from the "drug-compound-key target-disease" network. GO enrichment analysis yielded 345 biological process (BP), 37 cellular component (CC), and 32 molecular function (MF) terms. KEGG pathway enrichment analysis identified 35 related signaling pathways, mainly including cellular senescence, cell cycle, p53, viral carcinogenesis, small cell lung cancer, DNA replication and other signaling pathways. Molecular docking verification demonstrated good binding between core compounds and core targets. ConclusionThis study preliminarily clarifies the chemical constituents of Baiying, and reveals the effective targets, biological pathways and mechanism of action against NSCLC, which provides references for further exploration of its pharmacodynamic material basis and mechanism of action.

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备注/Memo

备注/Memo:
国家自然科学基金面上项目（81973795）；上海市浦江人才计划（2020PJD057）。潘彦宾（1993—），男，硕士学位，主治医师。研究方向：中医药防治恶性肿瘤。
更新日期/Last Update: 2026-11-15