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J Pharm Biomed Anal

Title:		Non-targeted characteristic filter analysis combined with in silico prediction strategies to identify the chemical components and in vivo metabolites of Dalitong Granules by UPLC-Q-TOF/MS/MS
Author(s):		Su Y; Tao L; Zhang X; Sheng X; Li Q; Fei W; Yin T; Kang A; Aa J; Wang G;
Address:		"School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, China. Nanchang Hongyi Pharmaceutical Co.,Ltd, Nanchang 330006, China. School of Pharmacy, Nanjing University of Chinese Medicine, Nanjing 210023, China. Electronic address: kanga@njucm.edu.cn. Laboratory of Metabolomics, Jiangsu Key Laboratory of Drug Metabolism and Pharmacokinetics, China Pharmaceutical University, Nanjing 210009, China. Electronic address: jiyea@cpu.edu.cn. Laboratory of Metabolomics, Jiangsu Key Laboratory of Drug Metabolism and Pharmacokinetics, China Pharmaceutical University, Nanjing 210009, China"
Journal Title:		J Pharm Biomed Anal
Year:		2023
Volume:		20220929
Issue:
Page Number:		115086 -
DOI:		10.1016/j.jpba.2022.115086
ISSN/ISBN:		1873-264X (Electronic) 0731-7085 (Linking)
Abstract:		"Dalitong Granules, a potent gastrointestinal motility promoting traditional Chinese medicine, is used to treat functional dyspepsia clinically. It shows good effect on alleviating gastrointestinal motility disorders and has a broad prospect of clinical application. However, there is no comprehensive study on its in vivo and in vitro chemical analysis. UPLC-Q-TOF-MS combined with the non-targeted characteristic filter analysis and in silico prediction strategies (NCFS) were used to deduce and identify the chemical components and in vivo metabolites in the bio-samples of rats following oral administration of Dalitong Granules. In this study, 108 chemical components were identified in Dalitong granules, including 50 flavonoids, 22 alkaloids, 13 terpenes, 11 organic acids, 10 coumarins and 2 volatile oils. In the plasma, tissue, urine and fecal samples of rats after administration of Dalitong granules, a total of 147 compounds were speculated (60 prototype compounds and 87 metabolites). The main metabolic pathways in vivo include methylation, demethylation, deglycosylation, hydrogenation, hydroxylation, sulfonation and glucuronidation as there are many flavonoids existing in Dalitong Granules. In conclusion, the chemical components and metabolites of Dalitong Granules were comprehensively identified by using a rapid and accurate analysis method, which laid a foundation for dissecting its bioactive substances. In addition, it provides a scientific basis for the in-depth study of the material basis of Dalitong Granules efficacy and its further comprehensive development and utilization"
Keywords:		"Rats Animals Tandem Mass Spectrometry/methods Chromatography, High Pressure Liquid/methods *Drugs, Chinese Herbal/chemistry *Alkaloids/analysis Flavonoids/analysis Administration, Oral Chemical constituents Dalitong Granules High resolution mass spectrome;"
Notes:		"MedlineSu, Yan Tao, Lin Zhang, Xiaoli Sheng, Xianjie Li, Qin Fei, Wenying Yin, Tao Kang, An Aa, Jiye Wang, Guangji eng England 2022/10/12 J Pharm Biomed Anal. 2023 Jan 5; 222:115086. doi: 10.1016/j.jpba.2022.115086. Epub 2022 Sep 29"