Identification of chemical constituents of Xiaoer Chiqiao Qingre Granules based on UHPLC-LTQ-Orbitrap-MS/MS and network pharmacology analysis.
10.19540/j.cnki.cjcmm.20211019.301
- Author:
Yan ZHANG
1
;
Yan-Yan ZHOU
1
;
Wen-Ya GAO
1
;
Meng-Yao CUI
2
;
Bao-Lin BIAN
1
;
Li-Qi NI
3
;
Kun WANG
3
;
Hong-Jie WANG
1
;
Nan SI
1
;
Hai-Yu ZHAO
1
Author Information
1. Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences Beijing 100700, China.
2. Jiangxi University of Chinese Medicine Nanchang 300043, China.
3. Jumpcan Pharmaceutical Group Co., Ltd. Taizhou 225400, China.
- Publication Type:Journal Article
- Keywords:
UPLC-ESI-Orbitrap-MS/MS;
Xiaoer Chiqiao Qingre Granules(XRCQ);
absorbed complements in plasma;
chemical profiles;
network pharmacology
- MeSH:
Child;
Chromatography, High Pressure Liquid;
Chromatography, Liquid;
Drugs, Chinese Herbal;
Humans;
Network Pharmacology;
Tandem Mass Spectrometry
- From:
China Journal of Chinese Materia Medica
2021;46(23):6163-6177
- CountryChina
- Language:Chinese
-
Abstract:
This study aimed to qualitatively analyze the chemical components in Xiaoer Chiqiao Qingre Granules(XRCQ) by UHPLC-LTQ-Orbitrap-MS/MS and identify its material basis. The absorbed components in plasma were combined for exploring the potential action mechanism by integrated network pharmacology. ACQUITY UPLC HSS T3(2.1 mm×100 mm, 1.8 μm) column and mobile phase system of 0.1% formic acid solution(A)-acetonitrile(B) were used for gradient elution, followed by high resolution liquid chromatography-mass spectrometry in both positive and negative ion scanning modes. According to the precise relative molecular mass and MS/MS fragment ions, a total of 124 chemical components were identified in XRCQ by the comparison with references and literature reports, among which 29 compounds were completely confirmed by comparison with reference substances. Then, the main absorbed components of XRCQ in plasma were also analyzed and clarified by UHPLC-LTQ-Orbitrap-MS/MS. BATMAN-TCM and SwissTargetPrediction were used for target prediction of absorbed components in plasma. Following the plotting of association network with Cytoscape 3.8.2, the core targets were subjected to GO and KEGG pathway enrichment analysis and a component-target-pathway network was constructed. A total of eight main targets of XRCQ against fever in children were obtained together with eight absorbed components in plasma, including glycyrhydinic acid, hesperidin, emodin, reticuline, daidzein, magnolignan C, magnolignan A, and magnolaldehyde D. It was inferred that XRCQ might improve alimentary system abnormality, inflammatory response, oxidative stress, and endocrine disorder through tumor necrosis factor, PI3 K-AKT, and other signaling pathways. The present study comprehensively expounded the chemical profiles of XRCQ and the main absorbed components in plasma and predicted the potential mechanism of XRCQ based on integrated network pharmacology, which has provided certain theoretical reference for the clinical application of XRCQ.
