天然产物研究与开发 ›› 2023, Vol. 35 ›› Issue (8): 1305-1313.doi: 10.16333/j.1001-6880.2023.8.003

• 研究论文 • 上一篇    下一篇

基于GC-MS指纹图谱和网络药理学的白术挥发性成分质量标志物预测分析

吴姣姣,刘   东,张   莉,夏   佳,杨   雨,唐   飞,陈   璐,敖   慧*   

  1. 成都中医药大学药学院,成都 611137
  • 出版日期:2023-08-28 发布日期:2023-08-30
  • 基金资助:
    国家青年科学基金(81503272);四川省教育厅项目(23NSFSC2057)

Predictive analysis of quality markers of Atractylodis Macrocephalae Rhizoma volatile oil based on GC-MS fingerprint and network pharmacology

WU Jiao-jiao,LIU Dong,ZHANG Li, XIA Jia,YANG Yu,TANG Fei,CHEN Lu,AO Hui*   

  1. College of Pharmacy,Chengdu University of Traditional Chinese Medicine,Chengdu 611137,China
  • Online:2023-08-28 Published:2023-08-30

摘要:

建立白术挥发油指纹图谱,并结合网络药理学对白术挥发油质量标志物(Q-Marker)进行初步预测分析。采用气相色谱-质谱联用技术(GC-MS)对白术挥发油进行成分分析,对11批白术饮片挥发性成分进行相似度评价、主成分分析(PCA)和聚类分析(HCA),筛选挥发油中的Q-Marker候选成分;对筛选的Q-Marker候选成分进行靶点搜集和网络药理学分析,构建“成分-靶点-通路”网络,并预测白术挥发油的Q-Marker。结果显示11批白术饮片挥发油的指纹图谱相似度均大于0.990,提示不同产地和批次的白术饮片挥发油成分整体组成上具有一致性;PCA分析显示浙江产区白术分布更集中,HCA分析显示当分类距离为15时,浙江产区的4批白术被聚为一类,这表明道地产区的白术挥发油质量更稳定;根据GC-MS共有成分得到白术挥发油中10个Q-Marker候选成分,网络药理学分析提示这些成分涉及19个关键靶点和66条通路。本研究初步预测棕榈酸、β-桉叶醇、γ-榄香烯、榄香醇和苍术酮是白术挥发油的Q-Marker,为白术的质量控制提供了理论依据,也为其他类似中药材的质量标志物研究提供了理论参考。

关键词: 白术, 挥发油, 指纹图谱, 网络药理学, 质量标志物

Abstract:

To analyze and predict the potential quality markers of Atractylodis Macrocephalae Rhizoma volatile oil (AMO) based on fingerprint and network pharmacology,11 batches of AMO was analyzed by gas chromatography-mass spectrometry (GC-MS),and similarity evaluation,principal component analysis (PCA) and cluster analysis were carried out,and the Q-Marker candidate components in the volatile oil were screened.Target collection and network pharmacological analysis were carried out to build a "component-target-pathway" network and predict the Q-Marker of AMO.The fingerprints of AMO were established with similarities greater than 0.990,indicating that consistency in the composition of AMO from different origins and batches.PCA analyses showed a more concentrated distribution of AMO from the Zhejiang,and HCA analyses showed that when the classification distance was 15,four batches of AMO from the Zhejiang region were clustered into one group,indicating that the volatile oil quality of AMO from the Daoji region was more stable.Ten Q-Marker candidates were obtained after GC-MS analysis,19 key targets and 66 pathways were obtained from the network pharmacological analysis,and palmitic acid,β-eudesmol,γ-elemene,elemene and atractylone were the Q-Markers of AMO according to the preliminary prediction,providing a theoretical reference for quality control of Atractylodis Macrocephalae Rhizoma and other Traditional Chinese herbs.

Key words:

中图分类号:  R932