基于GC-MS和网络药理学预测生姜炮制前后挥发性成分中的质量标志物
投稿时间:2023-07-17     点此下载全文
引用本文:朱萱萱,苗兰,孟硕,李军梅,祁昱彤,王心威,任钧国,彭勍,刘建勋.基于GC-MS和网络药理学预测生姜炮制前后挥发性成分中的质量标志物[J].中国现代中药,2023,25(12):2479-2491
DOI:10.13313/j.issn.1673-4890.20230717002
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作者中文名作者英文名单位中文名单位英文名E-Mail
朱萱萱 ZHU Xuan-xuan 中国中医科学院 西苑医院 基础医学研究所 中药药理北京市重点实验室,北京 100091 Beijing Key Laboratory of Pharmacology of Traditional Chinese Medicine, Institute of Basic Medical Sciences of Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China  
苗兰 MIAO Lan 中国中医科学院 西苑医院 基础医学研究所 中药药理北京市重点实验室,北京 100091 Beijing Key Laboratory of Pharmacology of Traditional Chinese Medicine, Institute of Basic Medical Sciences of Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China  
孟硕 MENG Shuo 中国中医科学院 西苑医院 基础医学研究所 中药药理北京市重点实验室,北京 100091 Beijing Key Laboratory of Pharmacology of Traditional Chinese Medicine, Institute of Basic Medical Sciences of Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China  
李军梅 LI Jun-mei 中国中医科学院 西苑医院 基础医学研究所 中药药理北京市重点实验室,北京 100091 Beijing Key Laboratory of Pharmacology of Traditional Chinese Medicine, Institute of Basic Medical Sciences of Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China  
祁昱彤 QI Yu-tong 中国中医科学院 西苑医院 基础医学研究所 中药药理北京市重点实验室,北京 100091 Beijing Key Laboratory of Pharmacology of Traditional Chinese Medicine, Institute of Basic Medical Sciences of Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China  
王心威 WANG Xin-wei 中国中医科学院 西苑医院 基础医学研究所 中药药理北京市重点实验室,北京 100091
广东药科大学 中医药研究院,广东 广州 510006
Beijing Key Laboratory of Pharmacology of Traditional Chinese Medicine, Institute of Basic Medical Sciences of Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China
Chinese Medicine Research Institute, Guangdong Pharmaceutical University, Guangzhou 510006, China
 
任钧国 REN Jun-guo 中国中医科学院 西苑医院 基础医学研究所 中药药理北京市重点实验室,北京 100091 Beijing Key Laboratory of Pharmacology of Traditional Chinese Medicine, Institute of Basic Medical Sciences of Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China  
彭勍* PENG Qing 中国中医科学院 西苑医院 基础医学研究所 中药药理北京市重点实验室,北京 100091 Beijing Key Laboratory of Pharmacology of Traditional Chinese Medicine, Institute of Basic Medical Sciences of Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China  
刘建勋* LIU Jian-xun 中国中医科学院 西苑医院 基础医学研究所 中药药理北京市重点实验室,北京 100091 Beijing Key Laboratory of Pharmacology of Traditional Chinese Medicine, Institute of Basic Medical Sciences of Xiyuan Hospital, China Academy of Chinese Medical Sciences, Beijing 100091, China  
基金项目:中国中医科学院科技创新工程项目(CI2021A04603);国家自然科学基金项目(81873041)
中文摘要:目的 基于气相色谱-质谱法(GC-MS)和网络药理学分析预测生姜炮制前后挥发性成分的质量标志物(Q-marker)。方法 基于GC-MS鉴定生姜和干姜的挥发油中化学成分,应用SIMCA软件进行主成分分析与正交偏最小二乘法-判别分析,并在此基础上探究3个不同产地的生姜炮制前后挥发性成分的差异,通过网络药理学分析差异成分作用靶点及通路,探讨生姜、干姜产生功效差异的作用机制。基于Q-marker筛选原则和网络药理学研究结果预测生姜、干姜挥发油的Q-marker。结果 通过GC-MS从生姜挥发油中鉴定出44个化合物,从干姜挥发油中鉴定出43个化合物,以差异成分作为Q-marker候选成分进行网络药理学分析,发现生姜挥发油中化学成分作用于核心靶点过氧化物酶体增殖激活受体γ(PPARG)、雌激素受体1(ESR1)、缺氧诱导因子-1α(HIF1A)、前列腺素内过氧化物合酶2(PTGS2)等,通过过氧化物酶体增殖剂激活受体(PPAR)信号通路、酪氨酸激酶-信号转导子和转录激活子(JAK-STAT)信号通路和钙信号通路等发挥作用;干姜挥发油中化学成分作用于核心靶点单胺氧化酶B(MAOB)、MAOA、ESR1等,通过环磷酸腺苷(cAMP)信号通路和Hedgehog信号通路等发挥作用。预测柠檬醛(citral)、α-松油醇(α-terpineol)、杉木醇(tau-muurolol)、依兰烯醇(ylangenol)为生姜挥发油Q-marker,香叶醛(geranial)、玫瑰呋喃(rosefuran)、白菖醇(shyobunol)为干姜挥发油Q-marker。结论 通过多元统计分析及网络药理学技术初步明确生姜炮制前后的挥发性成分及分子机制的差异,预测的Q-marker为生姜和干姜的挥发油质量标准建立及质量评价提供参考。
中文关键词:生姜  干姜  质量标志物  气相色谱-质谱法  网络药理学
 
Q-marker Prediction of Volatile Components of Crude and Processed Ginger Based on GC-MS and Network Pharmacology
Abstract:Objective To predict the Q-markers of volatile components of crude and processed ginger based on GC-MS and network pharmacology.Methods GC-MS was used to identify the chemical components in the volatile oils of ginger and dried ginger, and SIMCA was applied to perform principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA). Then the differences in the volatile components of crude and processed ginger from three producing regions were investigated. The action targets and pathways of the differential components were analyzed by network pharmacology to explore the mechanism of ginger and dried ginger in producing efficacy differences. Finally, Q-markers of volatile oils of ginger and dried ginger were predicted based on Q-marker screening and network pharmacology.Results A total of 44 compounds were identified from the volatile oils of ginger and 43 from the volatile oils of dried ginger by GC-MS. Network pharmacology was conducted with the differential components as Q-marker candidates. The chemical components in the volatile oils of ginger acted on the core targets such as peroxisome proliferator-activated receptor gamma (PPARG), estrogen receptor 1 (ESR1), hypoxia inducible factor-1 (HIF1A), and prostaglandin-endoperoxide synthase 2 (PTGS2) through peroxisome proliferator-activated receptor (PPAR) signaling pathway, the Janus tyrosine protein kinase (JAK)-signal transduction and activator of transcription (STAT) signaling pathway, and calcium signaling pathway. The chemical components in the volatile oils of dried ginger acted on the core targets such as monoamine oxidase B (MAOB), MAOA and ESR1 through cyclic adenosine monophosphate (cAMP) signaling pathway and Hedgehog signaling pathway. Citral, α-terpineol, tau-muurolol, and ylangenol were predicted as Q-markers of the volatile oils of ginger, and geranial, rosefuran, and shyobunol were those of the volatile oils of dried ginger.Conclusion The differences in volatile components and molecular mechanisms of crude and processed ginger are initially clarified by multivariate statistical analysis and network pharmacology, and the predicted Q-markers facilitate the establishment of quality standards and quality evaluation of volatile oils of ginger and dried ginger.
keywords:ginger  dried ginger  Q-marker  GC-MS  network pharmacology
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