Analysis of Sulfate Compounds From Sanguisorbae Radix and Its Major Metabolites in Rats by UPLC-MS/MS and Molecular Docking

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry Pub Date : 2024-12-02 DOI:10.1002/rcm.9947

Qing Wang, Zhipeng Huo, Bingjing Han, Yujing Sun, Lei Lei, Weitong Xu, Zhaohui Song, Yi He

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引用次数: 0

Abstract

Rationale

Sanguisorbae Radix that mainly contains tannins and phenolic compounds has been widely used as a traditional Chinese medicine for treating hemafecia, hemorrhoids metrorrhagia and metrostaxis in clinics. However, there is no report about the sulfate phenolic compounds in Sanguisorbae Radix.

Methods

Extraction of Sanguisorbae Radix was separated and purified by polyamide resin and octadecyl silane-bonded silica, which were analyzed by HPLC-IT-TOF/MS. Analysis of rat plasma and urine samples using UPLC-Q-TOF/MS. Finally, the newly discovered sulfate esters in Sanguisorbae Radix were investigated by molecular docking to find out the linkage and the possible mechanism to psoriasis.

Results

The chemical structures of methyl-3-O-methylgallate-5-O-sulfate and methyl-3-O-methylgallate were elucidated by the spectral data of HRESIMS and NMR. In addition, 6 sulfate compounds were rapidly identified in Sanguisorbae Radix for the first time, among which 3 sulfate compounds were new natural products. Sixteen prototypes and 11 metabolites were found in rat plasma and urine samples, including 6 sulfate phenolic compounds, and their metabolic pathways in vivo were inferred. Molecular docking technique was used to validate the binding activity of methyl-3-O-methylgallate-5-O-sulfate to psoriasis-related target proteins.

Conclusions

In this study, sulfate phenolic compounds with high content in Sanguisorbae Radix and biological samples were isolated and characterized by modern spectroscopic techniques, which may provide a theoretical basis for the study of the pharmacological activity and quality control of Sanguisorbae Radix and development of sulfate drugs with a similar structure.

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来源期刊

Rapid Communications in Mass Spectrometry 化学-分析化学

CiteScore

4.10

自引率

5.00%

发文量

219

审稿时长

2.6 months

期刊介绍： Rapid Communications in Mass Spectrometry is a journal whose aim is the rapid publication of original research results and ideas on all aspects of the science of gas-phase ions; it covers all the associated scientific disciplines. There is no formal limit on paper length ("rapid" is not synonymous with "brief"), but papers should be of a length that is commensurate with the importance and complexity of the results being reported. Contributions may be theoretical or practical in nature; they may deal with methods, techniques and applications, or with the interpretation of results; they may cover any area in science that depends directly on measurements made upon gaseous ions or that is associated with such measurements.