Comprehensive characterization of the chemical constituents in Yiganmingmu oral liquid and the absorbed prototypes in cynomolgus monkey plasma after oral administration by UPLC-Q-TOF-MS based on the self built components database

Abstract

Background Yiganmingmu oral liquid (YGMM), a well known over-the-counter (OTC) drug in China, is composed of 12 types of valuable herbal medicines and has been widely used in clinical for the treatment of soreness and weakness of waist and knees, dizziness, memory loss, and fatigue. However, the chemical compositions of YGMM and its absorbed compounds in plasma remain unclear. Methods Since chemical investigation is the first important step to reveal effects and action mechanisms of traditional Chinese medicine (TCM), in this study, based on the self built components database, systematic characterization of the chemical profile of YGMM in vitro was carried out by using a reliable UPLC-Q-TOF-MS method. Moreover, to obtain better understanding of the absorbed prototypes in plasma, serum pharmacochemistry analysis of YGMM after oral administration was conducted by using cynomolgus monkeys as animal model. Results A total of 667 constituents from the 12 single herbal medicines were collected in the self built components database by searching the reported literatures, and 415 of them were initially screened as candidate compounds in YGMM by comparison of their experimental accurate mass measurements with those theoretical values. After that, 117 compounds including 17 phenolic acids, 25 flavonoids, 4 alkaloids, 10 phthalides, 5 monoterpenes, 8 triterpenoid saponins, 9 anthraquinones, and 39 other compounds, were unambiguously identified or tentatively characterized by analysing their MS/MS fragmentation patterns, and also by comparison with reference standards and those data reported in the literatures. 61 prototypes absorbed in plasma of cynomolgus monkey, including 13 phenolic acids, 21 flavonoids, 8 phthalides, 3 monoterpenes, 4 triterpenoid saponins, and 12 other compounds were tentatively assigned by serum pharmacochemistry analysis after oral administration. Conclusion It was the first comprehensive analysis of chemical constituents of YGMM and prototypes in plasma, and the data analysis strategy developed in this study showed high efficiency in the structural elucidations. The results might provide scientific evidence for further research on material basis of YGMM.

Rapid identification of chemical components in vitro and in vivo of Menispermi Rhizoma by integrating UPLC‐Q‐TOF‐MS with data post‐processing strategy

“…In addition, the components of TCM are complex and diverse, and the pharmacokinetic characteristics of different components are different 21 . To comprehensively detect the absorbed components of MR, we collected blood samples at multiple time points after administration and mixed them for UPLC‐Q‐TOF‐MS analysis 22,23 …”

Rapid and comprehensive identification of chemical constituents in Mai-Luo-Shu-Tong pill by UHPLC-Q-Orbitrap HRMS combined with a data mining strategy

“…As a result, a total of 145 compounds (other than the known compounds in Section 3.1) including 43 flavonoids, 40 terpenes, 24 phenylpropanoids and 38 others were identified by comparison with accurate molecular formula, retention times, MS fragmentation ions, characteristic neutral losses, the cleavage regularity of standards and literature data. 15,16,21–33 Among them, 4 triterpenes were potentially new compounds, which were never found in Scifinder (Chemical Abstract Service, America). The structures of the identified compounds and their MS data are listed in Fig.…”

“…Combining the database and references, compound 174 was inferred to be glycyrrhizic acid. 21,26 Taking glycyrrhizic acid as an example, the MS fragmentation behaviors of triterpenes are shown in Fig. S2B.…”

“…15,17 Taking glycyrrhizic acid as In addition, ten compounds including skimmetin (14), isocorypalmine (30), scopoletol (44), magnoorine (77), aucubin (132), senkyunolide (136), skimmianin (140), butylidenephthalide (157), butylphthalide (187) and ligustilide (196) were identied combining with reference standards and literature data. 15,16,[21][22][23][24][25][26][27][28] These compounds contained structures such as alkaloids, lactones, etc. and the specic characteristic fragments and identications can be referred to Table S1.…”

Characterization of the bioactive compounds with efficacy against epilepsy from the herb pairs Polygala tenuifolia - Zizyphus jujuba by modulating CHRNA4/CaMKII signaling pathway: LC-MS/MS combined with network pharmacology analysis and experimental evidence

“…The systematic information on ingredients from PZE was collected and organized by searching the published phytochemical literatures and databases including MassBank and SciFinder scholar. etc [15]. Therefore, a components database containing compound names was established, and chemical formulas of each compound was established to provide a basis for further structural identi cation.…”