Zhang Hao, Zhang Ruiming, Su Yuefen, Zheng Jingrou, Li Hui, Han Zhichao, Kong Yunzhen, Liu Han, Zhang Zhen, Sai Chunmei
College of Pharmacy, Weifang Medical University, Weifang, 261053, China.
College of Pharmacy, Jining Medical University, Rizhao, 276826, China.
Heliyon. 2023 Oct 6;9(10):e20747. doi: 10.1016/j.heliyon.2023.e20747. eCollection 2023 Oct.
In this study, we analyzed the chemical compositions of (Sieb. et Zucc.) Harms (AP) using ultraperformance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) non-targeted plant metabolomics integration MolNetEnhancer strategy. A total of 75 compounds, including flavonoids, alkaloids, terpenes, C steroids, among others, were identified by comparing accurate mass-to-charge ratios, MS cleavage fragments, retention times, and MolNetenhancer-integrated analytical data, and the cleavage rules of the characteristic compounds were analyzed. A total of 125 potential cervical cancer (CC) therapeutic targets were obtained through Gene Expression Omnibus (GEO) data mining, differential analysis, and database screening. Hub targets were obtained by constructing protein-protein interaction (PPI) networks and CytoNCA topology analysis, including SRC, STAT3, TP53, PIK3R1, MAPK3, and PIK3CA. According to Gene ontology (GO) analysis, AP was primarily against CC by influencing gland development, oxidative stress processes, serine/threonine kinase, and tyrosine kinase activity. Enrichment analysis of the Kyoto Encyclopedia of Genes and Genomes (KEGG) indicated that the PI3K/AKT and MAPK signaling pathways play a crucial role in AP treatment for CC. The compound-target-pathway (C-T-P) network revealed that quercetin, methylprednisolone, and caudatin may play key roles in the treatment of CC. The results of molecular docking revealed that the core compound could bind significantly to the core target. In this study, the compounds in AP were systematically analyzed qualitatively, and the core components, core targets, and mechanisms of action of AP in the treatment of CC were screened through a combination of network pharmacology tools. Providing a scientific reference for the therapeutic material basis and quality control of AP.
在本研究中，我们采用超高效液相色谱-四极杆飞行时间质谱（UPLC-Q-TOF-MS）非靶向植物代谢组学整合MolNetEnhancer策略，分析了（Sieb. et Zucc.）Harms（AP）的化学成分。通过比较精确的质荷比、质谱裂解片段、保留时间以及MolNetenhancer整合分析数据，共鉴定出75种化合物，包括黄酮类、生物碱、萜类、C甾体等，并分析了特征化合物的裂解规律。通过基因表达综合数据库（GEO）数据挖掘、差异分析和数据库筛选，共获得125个潜在的宫颈癌（CC）治疗靶点。通过构建蛋白质-蛋白质相互作用（PPI）网络和CytoNCA拓扑分析获得枢纽靶点，包括SRC、STAT3、TP53、PIK3R1、MAPK3和PIK3CA。根据基因本体论（GO）分析，AP主要通过影响腺体发育、氧化应激过程、丝氨酸/苏氨酸激酶和酪氨酸激酶活性来对抗CC。京都基因与基因组百科全书（KEGG）富集分析表明，PI3K/AKT和MAPK信号通路在AP治疗CC中起关键作用。化合物-靶点-通路（C-T-P）网络显示，槲皮素、甲基强的松龙和尾叶香茶菜素可能在CC治疗中起关键作用。分子对接结果表明，核心化合物可与核心靶点显著结合。本研究对AP中的化合物进行了系统定性分析，并通过网络药理学工具组合筛选出AP治疗CC的核心成分、核心靶点及作用机制。为AP的治疗物质基础和质量控制提供科学参考。
