Discovery of potential active ingredients of Er-Zhi-Wan, a famous traditional Chinese formulation, in model rat serum for treating osteoporosis with kidney-yin deficiency by UPLC-Q/TOF-MS and molecular docking

Gao, Mengting; Xue, Xiao; Zhang, Xuemeng; Chang, Yueyue; Zhang, Qiulan; Li, Xin; Wang, Yifei; Zhang, Li; Li, Zhipeng; Dong, Haijuan; Wang, Wei; Yao, Weifeng

doi:10.1016/j.jchromb.2022.123397

Cited by 9 publications

(3 citation statements)

References 54 publications

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“…The data analysis method applied in this study was referenced based on the previous research literature (Gao et al, 2022). Using a combination of literature and the traditional Chinese medicine database and analysis platform (TCMSP), a self-constructed chemical library was created containing essential details such as compound names, molecular formula, compound structure, and accurate molecular mass.…”

Section: Discussionmentioning

confidence: 99%

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Integrated chemical characterization, metabolite profiling, and pharmacokinetics analysis of Zhijun Tangshen Decoction by UPLC-Q/TOF-MS

Tong,

Chang,

Shang

et al. 2024

Front. Pharmacol.

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Diabetic nephropathy (DN) is the main cause of end-stage renal disease worldwide and a major public issue affecting the health of people. Therefore, it is essential to explore effective drugs for the treatment of DN. In this study, the traditional Chinese medicine (TCM) formula, Zhijun Tangshen Decoction (ZJTSD), a prescription modified from the classical formula Didang Decoction, has been used in the clinical treatment of DN. However, the chemical basis underlying the therapeutic effects of ZJTSD in treating DN remains unknown. In this study, compounds of ZJTSD and serum after oral administration in rats were identified and analyzed using ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q/TOF-MS). Meanwhile, a semi-quantitative approach was used to analyze the dynamic changes in the compounds of ZJTSD in vivo. UPLC-Q/TOF-MS analysis identified 190 compounds from ZJTSD, including flavonoids, anthraquinones, terpenoids, phenylpropanoids, alkaloids, and other categories. A total of 156 xenobiotics and metabolites, i.e., 51 prototype compounds and 105 metabolites, were identified from the compounds absorbed into the blood of rats treated with ZJTSD. The results further showed that 23 substances with high relative content, long retention time, and favorable pharmacokinetic characteristics in vivo deserved further investigations and validations of bioactivities. In conclusion, this study revealed the chemical basis underlying the complexity of ZJTSD and investigated the metabolite profiling and pharmacokinetics of ZJTSD-related xenobiotics in rats, thus providing a foundation for further investigation into the pharmacodynamic substance basis and metabolic regulations of ZJTSD.

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Section: Discussionmentioning

confidence: 99%

“…The method described in the published study was used to prepare the samples (Gao et al, 2022). The blood samples of rats were centrifuged at 4,000 rpm for 10 min to obtain the serum.…”

Section: Preparation Of Serum Samplesmentioning

confidence: 99%

Integrated chemical characterization, metabolite profiling, and pharmacokinetics analysis of Zhijun Tangshen Decoction by UPLC-Q/TOF-MS

Tong,

Chang,

Shang

et al. 2024

Front. Pharmacol.

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“…Detection and identification of the chemical constituents in a complex system is a challenging task due to the hundreds of low-content and wide-polarity compounds that TCM inherently contains. With the help of chromatography separation and mass spectrometry detection techniques, screening the chemical information of the wide-range polarity or the trace constituents, which might be considered as the effective components, can be realized [5]. Gas chromatography-mass spectrometry (GC-MS) united with a comprehensive and trustworthy database with standard mass spectra is helpful for identifying volatile chemical compositions [6,7], whilst ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight MS (UHPLC/QTOF-MS) technique combined with UNIFI has been evolved into an effective method for the separation and characterization of the trace polarity ingredients due to its high resolution and good efficiency [8][9][10].…”

Section: Introductionmentioning

confidence: 99%

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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Investigation of bioactive components and metabolic pathways of Zhen‐wu‐tang in rat plasma and renal tissue by UPLC‐Q‐TOF/MS

Yuan,

Chen,

Cao

et al. 2024

Phytochemical Analysis

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IntroductionZhen‐wu‐tang (ZWT) is a traditional Chinese medicine (TCM) formula for the treatment of several kidney diseases. However, due to the complexity of the TCM formula, there is a lack of accurate knowledge of the chemical constituents of ZWT and its bioactive components, as well as in vivo metabolic pathway studies.ObjectivesThe chemical composition of ZWT and its bioactive components along with the metabolic pathways were investigated by a combination of chemical profiling and serum pharmacochemistry.MethodsHigh‐resolution ultra‐performance liquid chromatography‐quadrupole time‐of‐flight mass spectrometry was used to identify the chemical components of ZWT and its bioactive components and metabolites in vivo.ResultsAs a result, a total of 110 chemical components were identified from ZWT solution, mainly amino acids, alkaloids, gingerols, monoterpene glycosides and terpenoids, and so on. In addition, 24 prototype components and 36 metabolites were detected in rat plasma. Meanwhile, 8 prototype components were detected in rat kidney tissue but no metabolites. Interestingly, 4 of the 28 bioactive components were detected in both plasma and renal tissue, which were atractylenolide III, trimethoxyaconitane, methyl gallate, and paeoniflorin. The metabolic pathways mainly involved Phases I and/or II metabolic reactions such as hydrolysis, oxidation, reduction and hydration, methylation/demethylation, sulphation, glucuronidation, acetylation, and glutathione conjugation.ConclusionOverall, the present study has comprehensively elucidated the chemical composition of ZWT and its potential bioactive components and metabolites, which provides a basis for the basic study of its pharmacodynamic substances and a reference for the study of the bioactive components of TCM formulae.

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Discovery of potential active ingredients of Er-Zhi-Wan, a famous traditional Chinese formulation, in model rat serum for treating osteoporosis with kidney-yin deficiency by UPLC-Q/TOF-MS and molecular docking

Cited by 9 publications

References 54 publications

Integrated chemical characterization, metabolite profiling, and pharmacokinetics analysis of Zhijun Tangshen Decoction by UPLC-Q/TOF-MS

Integrated chemical characterization, metabolite profiling, and pharmacokinetics analysis of Zhijun Tangshen Decoction by UPLC-Q/TOF-MS

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

Investigation of bioactive components and metabolic pathways of Zhen‐wu‐tang in rat plasma and renal tissue by UPLC‐Q‐TOF/MS

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