Identification of tissue distribution components and mechanism of antipyretic effect of famous classical formula Dayuanyin.
10.19540/j.cnki.cjcmm.20250209.201
- Author:
Yu-Jie HOU
1
;
Kang-Ning XIAO
2
;
Jian-Yun BI
3
;
Xin-Rui LI
2
;
Ming SU
2
;
Li-Jie WANG
3
;
Yu-Qing WANG
2
;
Dan-Dan SUN
2
;
Hui ZHANG
2
;
Xin-Jun ZHANG
2
;
Shan-Xin LIU
4
Author Information
1. Shandong Academy of Chinese Medicine Ji'nan 250014, China Shandong University of Traditional Chinese Medicine Ji'nan 250355, China.
2. Shandong Academy of Chinese Medicine Ji'nan 250014, China.
3. Shandong University of Traditional Chinese Medicine Ji'nan 250355, China.
4. Shandong Academy of Chinese Medicine Ji'nan 250014, China High-Level Key Disciplines of Traditional Chinese Medicine Analysis, National Administration of Traditional Chinese Medicine Ji'nan 250355, China Shandong Key Laboratory of Basic Theoretical Innovation and Applied Research of Traditional Chinese Medicine Ji'nan 250355, China.
- Publication Type:Journal Article
- Keywords:
Dayuanyin;
UPLC-Q-Exactive Orbitrap-MS;
metabolites;
molecular docking;
prototype components
- MeSH:
Animals;
Drugs, Chinese Herbal/administration & dosage*;
Rats;
Molecular Docking Simulation;
Male;
Antipyretics/metabolism*;
Rats, Sprague-Dawley;
Tissue Distribution;
Mass Spectrometry;
Chromatography, High Pressure Liquid;
Hypothalamus/metabolism*
- From:
China Journal of Chinese Materia Medica
2025;50(10):2810-2824
- CountryChina
- Language:Chinese
-
Abstract:
Based on the ultra performance liquid chromatography-quadrupole Exactive Orbitrap mass spectrometry(UPLC-Q-Exactive Orbitrap-MS) technology, combined with related literature, databases, and reference material information, this study qualitatively analyzed the components of Dayuanyin in the tissue of rats after gavage and employed molecular docking technology to predict the rationality of the mechanism behind the antipyretic effect of the in vivo components in Dayuanyin. A total of 21, 26, 20, 21, 14, and 31 prototype components and 3, 16, 3, 7, 5, and 24 metabolites were identified from the heart, liver, spleen, lung, kidney, and hypothalamus of the rats, respectively, and the binding ability of key components and targets was further verified by molecular docking. The results showed that all components had good binding ability with targets. The established UPLC-Q-Exactive Orbitrap-MS could effectively and quickly identify the Dayuanyin components distributed in tissue and preliminarily identify their metabolites. Many components were identified in the hypothalamus, which suggested that the components delivered to the brain should be focused on in the study on Dayuanyin in the treatment of febrile diseases. The molecular docking technology was used to predict the rationality of the mechanism behind its antipyretic effect, which lays the foundation for the clarification of the material basis and action mechanism of Dayuanyin, the development of new preparations, and the prediction of quality markers.
