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Improved structural annotation of triterpene metabolites of traditional Chinese medicine in vivo based on quantitative structure-retention relationships combined with characteristic ions: Alismatis Rhizoma as an example

文献类型：期刊论文

作者Yan, Pan2; Wang, Lu2; Li, Sen3; Liu, Xuechen2; Sun, Yi2; Tao, Jianmei2; Ouyang, Hui1; Zhang, Jianqing4; Du, Zhifeng2; Jiang, Hongliang2
刊名JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
出版日期2021-12-15
卷号1187页码:10
关键词Alismatis Rhizoma Metabolites Quantitative structure-retention relationship Characteristic ions
ISSN号1570-0232
DOI10.1016/j.jchromb.2021.123012
通讯作者Du, Zhifeng(duzhifeng@hust.edu.cn) ; Jiang, Hongliang(jianghongliang@hust.edu.cn)
英文摘要As a fast, sensitive and selective method, liquid chromatography-tandem high-resolution mass spectrometry (LC-HRMS) has been used for studying the in vivo metabolism of traditional Chinese medicine (TCM). However, the rapid discovery and characterization of metabolites, especially isomers, remain challenging due to their complexity and low concentration in vivo. This study proposed a strategy to improve the structural annotation of prototypes and metabolites through characteristic ions and a quantitative structure-retention relationship (QSRR) model, and Alismatis Rhizoma (AR) triterpenes were used as an example. This strategy consists of four steps. First, based on an in-house database reported previously, prototypes and metabolites in biosamples were preliminarily identified. Second, the candidate structures of prototype compounds and metabolites were determined by characteristic ions, databases or potential metabolic pathways. Then, a QSRR model was established to predict the retention times of the proposed structure. Finally, the structures of unknown prototypes and metabolites were determined by matching experimental retention times with the predicted values. The QSRR model built by the genetic algorithm-multiple linear regression (GA-MLR) has excellent regression correlation (R-2 = 0.9966). Based on this strategy, a total of 118 compounds were identified, including 47 prototypes and 71 metabolites, among which 61 unknown compounds were reasonably characterized. The typical compound identified by this strategy was successfully validated using a triterpene standard. This strategy can improve the annotation confidence of in vivo metabolites of TCM and facilitate further pharmacological research.
WOS关键词FLIGHT MASS-SPECTROMETRY ; Q-TOF-MS ; PROTOSTANE TRITERPENOIDS ; MAJOR TRITERPENOIDS ; IDENTIFICATION ; STRATEGY ; QSAR/QSPR ; VITRO
资助项目National Natural Science Foundation of China[81803717]
WOS研究方向Biochemistry & Molecular Biology ; Chemistry
语种英语
WOS记录号WOS:000746573000001
出版者ELSEVIER
源URL[http://119.78.100.183/handle/2S10ELR8/300156]  
专题中国科学院上海药物研究所
通讯作者Du, Zhifeng; Jiang, Hongliang
作者单位1.Jiangxi Univ Tradit Chinese Med, Nanchang 330000, Jiangxi, Peoples R China
2.Huazhong Univ Sci & Technol, Tongji Sch Pharm, Wuhan 430030, Peoples R China
3.Huazhong Univ Sci & Technol, Union Hosp, Tongji Med Coll, Dept Pharm, Wuhan 430030, Peoples R China
4.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Yan, Pan,Wang, Lu,Li, Sen,et al. Improved structural annotation of triterpene metabolites of traditional Chinese medicine in vivo based on quantitative structure-retention relationships combined with characteristic ions: Alismatis Rhizoma as an example[J]. JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,2021,1187:10.
APA Yan, Pan.,Wang, Lu.,Li, Sen.,Liu, Xuechen.,Sun, Yi.,...&Jiang, Hongliang.(2021).Improved structural annotation of triterpene metabolites of traditional Chinese medicine in vivo based on quantitative structure-retention relationships combined with characteristic ions: Alismatis Rhizoma as an example.JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,1187,10.
MLA Yan, Pan,et al."Improved structural annotation of triterpene metabolites of traditional Chinese medicine in vivo based on quantitative structure-retention relationships combined with characteristic ions: Alismatis Rhizoma as an example".JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES 1187(2021):10.

入库方式： OAI收割

来源：上海药物研究所

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