Predictive Analysis of Quality Markers of Jiangxi Aurantii Fructus Based on Fingerprint and Network Pharmacology
10.13422/j.cnki.syfjx.20220617
- VernacularTitle:基于指纹图谱和网络药理学的江枳壳质量标志物预测分析
- Author:
Hui WANG
1
;
Yanqing LIANG
1
;
Xingtai YU
1
;
Lu LIU
1
;
Jinxiang ZENG
1
;
Hongning LIU
1
;
Shouwen ZHANG
1
Author Information
1. Jiangxi University of Chinese Medicine，Research Center for Traditional Chinese Medicine Resources and Ethnic Minority Medicine，Nanchang 330004，China
- Publication Type:Journal Article
- Keywords:
Jiangxi Aurantii Fructus;
quality marker;
fingerprint;
network pharmacology;
molecular docking;
nobiletin;
neohesperidin;
meranzin;
naringin;
D-limonene
- From:
Chinese Journal of Experimental Traditional Medical Formulae
2022;28(13):198-208
- CountryChina
- Language:Chinese
-
Abstract:
ObjectiveTo analyze and predict the potential quality markers （Q-Marker） in the Genuine medicinal materials Jiangxi Aurantii Fructus based on fingerprints and network pharmacology. MethodUltra-high performance liquid chromatography （UPLC） and gas chromatography-mass spectrometry （GC-MS） fingerprints were established for 18 batches of Jiangxi Aurantii Fructus ，combined with chemometric methods to screen out candidate Q-Marker components.Use network pharmacology to construct a "core component-target-pathway" network to predict the Q-Marker and core targets of Jiangxi Aurantii Fructus，and then verify the biological activity of Jiangxi Aurantii Fructus Q-Marker by molecular docking method. ResultThe 18 batches of Jiangxi Aurantii Fructus use UPLC，GC-MS fingerprints combined with chemometric analysis，a total of 9 Q-Marker candidate components were screened out.Through network pharmacological analysis，it is predicted that nobiletin，neohesperidin，meranzin，naringin and D-limonene are the Q-Marker of Jiangxi Aurantii Fructus，acting on the core targets transforming protein p21/H-Ras-1（HRAS），cellular tumor antigen p53 （TP53），mitogen-activated protein kinase 8 （MAPK8），transcription factor AP-1（JUN），glycogen synthase kinase-3 beta（GSK3B），tumor necrosis factor（TNF），cyclin-dependent kinase inhibitor 1（CDKN1A），cAMP-dependent protein kinase catalytic subunit alpha（PRKACA），cysteine aspartate-specific protease-9（Caspase-9），cyclic AMP-responsive element-binding protein 1（CREB1），exerting gastrointestinal motility and antidepressant，anti-inflammatory，anti-tumor，etc.； molecular docking shows that nobiletin，neohesperidin，meranzin，naringin and D-limonene and the selected 10 core targets have good binding ability，reflecting the better biological activity of the Q-Marker of Jiangxi Aurantii Fructus. ConclusionThe Q-Marker of Jiangxi Aurantii Fructus can be comprehensively predicted from the two aspects of volatile and non-volatile components，providing a reference for the quality control of Jiangxi Aurantii Fructus and the further study of its pharmacodynamic mechanism.
