Qing Wang, Zhipeng Huo, Bingjing Han, Yujing Sun, Lei Lei, Weitong Xu, Zhaohui Song, Yi He
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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.</p>\n </section>\n \n <section>\n \n <h3> Results</h3>\n \n <p>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.</p>\n </section>\n \n <section>\n \n <h3> Conclusions</h3>\n \n <p>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.</p>\n </section>\n </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 4","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Analysis of Sulfate Compounds From Sanguisorbae Radix and Its Major Metabolites in Rats by UPLC-MS/MS and Molecular Docking\",\"authors\":\"Qing Wang, Zhipeng Huo, Bingjing Han, Yujing Sun, Lei Lei, Weitong Xu, Zhaohui Song, Yi He\",\"doi\":\"10.1002/rcm.9947\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n \\n <section>\\n \\n <h3> Rationale</h3>\\n \\n <p>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. 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引用次数: 0
摘要
以单宁和酚类化合物为主的地血根作为中药，在临床上被广泛用于治疗痔疮、痔疮、出血和痔疮。然而，地瓜中硫酸盐类酚类化合物的研究尚未见报道。方法采用聚酰胺树脂和十八烷基硅烷键合二氧化硅分离纯化，并采用HPLC-IT-TOF/MS进行分析。UPLC-Q-TOF/MS分析大鼠血浆和尿液。最后，采用分子对接的方法对血地黄中新发现的硫酸酯类进行了研究，探讨其与银屑病的连锁关系及可能的机制。结果用hresms和NMR的光谱数据分析了3- o -没食子酸甲酯和5- o -硫酸甲酯的化学结构。此外，6个硫酸盐化合物为首次从地血藿中快速鉴定，其中3个为新天然产物。在大鼠血浆和尿液样本中发现了16种原型物和11种代谢物，其中包括6种硫酸盐酚类化合物，并推断了它们在体内的代谢途径。利用分子对接技术验证了甲基-3- o -甲基没食子酸酯-5- o -硫酸盐与银屑病相关靶蛋白的结合活性。结论本研究通过现代光谱技术分离得到了地血藤及生物样品中含量较高的硫酸酚类化合物，为地血藤的药理活性研究和质量控制以及开发结构相似的硫酸类药物提供了理论依据。
Analysis of Sulfate Compounds From Sanguisorbae Radix and Its Major Metabolites in Rats by UPLC-MS/MS and Molecular Docking
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.
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.
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