Identification and characterization of chemical constituents in Qi-Lin pills and their metabolites in rat bio-samples after oral administration using ultra-high performance liquid chromatography with quadrupole time-of-flight mass spectrometry

Tang, Xiyang; Zeng, Jiaxing; Dai, Zi-qin; Chen, Minghao; Ye, Meng‐nan; Yao, Zhihong; Dai, Yi; Yao, Xin‐Sheng

doi:10.1016/j.jpba.2020.113402

Cited by 17 publications

(10 citation statements)

References 24 publications

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“…were proposed in Additional file 1: Fig. S2 and was unambiguously identified as 3-O-feruloylquinic acid after confirmed with reference standard and those data reported in literature [48]. Based on the high resolution MS data and characteristic fragmentation patterns, other phenolic acids were identified respectively (Table 1).…”

Section: Identification Of Phenolic Compounds In Ygmmsupporting

confidence: 64%

“…To comprehensive characterize the constituents of such complex system is challenging, due to the various type structures such as flavonoids, phenolic acids, monoterpenes, and anthraquinones, etc. The established data analysis strategy in this study might be helpful to the fast characterization of chemical profiles in YGMM, and the self built database have been proved greatly helpful in the chemical identification because it could greatly reduces the scope of analysis and improves the accuracy of compound identification [4,48]. As shown in Fig.…”

Section: Discussionmentioning

confidence: 96%

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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

Wei

Cheng³

et al. 2021

Chin Med

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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.

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Section: Identification Of Phenolic Compounds In Ygmmsupporting

confidence: 64%

Section: Discussionmentioning

confidence: 96%

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

Wei

Cheng³

et al. 2021

Chin Med

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“…Based on the identified chemical constituents of QLP in rat bio-samples in the existing literature, 18 a total of 66 compounds were obtained ( Supplementary Table 1 ), excluding isomers and compounds whose structures could not be verified. A total of 474 targets were considered as QLP targets according to the SwissTargetPrediction database and the TCMSP ( Supplementary Table 2 ).…”

Section: Resultsmentioning

confidence: 99%

“…In this study, we obtained the components of QLP by citing the results of the literature on the identification of the chemical constituents of QLP in rat bio-samples after oral administration by ultra-high performance liquid chromatography with quadrupole time-of-flight mass spectrometry (UPLC/Q-TOF-MS). 18 The structure of each chemical constituent was illustrated by ChemDraw 19.0 and saved as an SDF format file.…”

Section: Methodsmentioning

confidence: 99%

“…In this study, we established a rat model of POI via the surgical resection of bilateral 3/4 ovaries to simulate ovarian surgery-caused POI in clinic and comprehensively explored the effect of QLP on ovarian function. Combined with the results reported by previous studies on the components of QLP, 18 the compound-target network of QLP in the treatment of POI was constructed using network pharmacology methods to explore the active compounds and potential targets involved and clarify the relationship between drug compounds, targets and the disease. According to the enrichment analysis conducted, the results were further verified.…”

Section: Introductionmentioning

confidence: 99%

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Qilin Pill Exerts Therapeutic Effect on Resection-Induced Premature Ovarian Insufficiency Rats by Inhibiting the MAPK and PI3K-AKT Signaling Pathways

Li¹,

Jia²,

Hou³

et al. 2021

DDDT

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Background The Qilin pill (QLP) is a traditional Chinese compound prescription comprising 15 herbs that has demonstrated significant therapeutic effects on premature ovarian insufficiency (POI) in recent years. However, a pharmacological evaluation of QLP on ovarian function remains to be conducted, and the key mechanism of QLP treatment on POI is unclear. Methods Premature ovarian insufficiency rats were established by bilateral partial ovariectomy. The model rats were administrated with low (QLP-L), medium (QLP-M) and high (QLP-H) doses of QLP for 4 weeks to evaluate the ovarian function in terms of estrous cycle, hormone level, and follicle count. The mechanism of QLP in the treatment of POI was systematically explored by network pharmacology, and expression levels of the MAPK and PI3K-AKT signaling pathways were verified by Western blotting and molecular docking. Results The rat model of resection-induced POI was successfully established, and QLP could significantly recover the estrous cycle, decrease serum FSH levels, and decelerate follicle depletion after 4 weeks of administration. The optimal dose of QLP in the experiment was preliminarily determined to be 0.9 g/kg. Based on the network pharmacology methods, we constructed the compound-target network and protein protein interaction (PPI) network of QLP for the treatment of POI. The experimental verification of the enrichment analysis showed that QLP inhibited the MAPK and PI3K-AKT signaling pathways, and the key compounds and key targets involved were verified by molecular docking. Conclusion QLP exerted significant therapeutic effects on resection-induced POI rats, and this was achieved by the inhibition of the MAPK and PI3K-AKT signaling pathways. This study is the first to systematically investigate the effects and mechanism of QLP on POI rats, which will provide valuable guidance in clinic.

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Chemical components characterization and in vivo metabolites profiling of Lingbao Huxin Dan by gas chromatography‐mass spectrometry and ultra‐high‐performance liquid chromatography‐tandem quadrupole time‐of‐flight mass spectrometry

Huang,

Wang,

Wang

et al. 2023

J of Separation Science

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Lingbao Huxin Dan (LBHX) is an effective prescription for treating various cardiovascular diseases. However, its systematic chemical composition analysis and important marker components remain unclear, which hinders the development of standards or guidelines for quality evaluation. Herein, a high‐resolution and efficient method was established to comprehensively investigate the chemical ingredients and metabolites of LBHX by using gas chromatography‐tandem mass spectrometry and ultra‐high‐performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry. AutoDock Vina was applied to conduct visual screening for identifying potential active compounds targeting two important sick sinus syndrome‐associated proteins. As a result, 53 volatile compounds, as well as 191 non‐volatile chemical components, including bufadienolides, diterpenoids, bile acids, phenolic acids, and triterpenoid saponins, were unambiguously characterized or tentatively identified. Fifty prototypes and 62 metabolites were identified in the plasma of rats, whilst metabolism reactions included phase I reactions (hydrolysis, oxidation, and hydroxylation) and phase II reactions (glucuronidation and methylation). Eleven compounds with good binding affinity have been observed by docking with key proteins. It is the first systematic study on the pharmacodynamic material basis of LBHX and the result consolidates the foundation for further study regarding the mechanism in treating cardiovascular diseases.

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Identification and characterization of chemical constituents in Qi-Lin pills and their metabolites in rat bio-samples after oral administration using ultra-high performance liquid chromatography with quadrupole time-of-flight mass spectrometry

Cited by 17 publications

References 24 publications

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

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

Qilin Pill Exerts Therapeutic Effect on Resection-Induced Premature Ovarian Insufficiency Rats by Inhibiting the MAPK and PI3K-AKT Signaling Pathways

Chemical components characterization and in vivo metabolites profiling of Lingbao Huxin Dan by gas chromatography‐mass spectrometry and ultra‐high‐performance liquid chromatography‐tandem quadrupole time‐of‐flight mass spectrometry

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