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.
ABSTRACT
Objective To study the chemical constituents in 95% ethanol aqueous extract of Trigonostemon lutescens. Methods The open silica gel, MCI, Sephadex LH-20 column chromatography, and the semi-preparative HPLC were used to isolate and purify the chemical constituents from the EtOAc fraction of T. lutescens. The structures of the isolates were elucidated by their physiochemical properties, NMR, and MS spectroscopic data, as well as comparison with literature data. Results Eleven compounds were isolated from the EtOAc fraction of the 95% aqueous EtOH extract of T. lutescens, and their structures were identified as seven coumarins, auraptenol (1), meranzin hydrate (2), xanthotoxin (3), bergapten (4), isoimpinellin (5), alloisoimperatorin (6), and isodemethylfuropinarine (7); Two phenylalanine glycosides, 3,4-dihydroxy allylbenzene-4-O-β-D-glucopyranoside (8) and 1-O-β-D-glucopyranosyl-4- allylbenzene (9); One phenylethanol, 1-(2-ethylphenyl)-1,2-ethanediol (10); One alkaloid, 8-hydroxy-3-methoxy-5H-pyrido [2,1-c] pyrazin-5-one (11). Conclusion All these compounds are isolated from the genus Trigonostemon for the first time.