Systematic Characterization of the In Vitro and In Vivo Chemical Constituents of Shenmai Formula by UHPLC-Orbitrap MS

IF 1.7 4区医学 Q4 BIOCHEMICAL RESEARCH METHODS

Biomedical Chromatography Pub Date : 2026-08-18 DOI:10.1002/bmc.70598

Xiangying Wang, Jinlian Shen, Jun Qian, Shumin Zhang, Huixin Qiu, Sitong Liu, Mengjie Hong, Xiaodi Kou, Lexin Shu, Yubo Li

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Abstract

Shenmai Formula (SMF) is a classic traditional Chinese medicine for cardiovascular diseases. Its multicomponent complexity and obscure in vivo metabolic fate hinder understanding of its therapeutic material basis. Because many constituents undergo extensive gastrointestinal and hepatic biotransformation, in vitro profiling alone cannot reveal the actual circulating entities; systematic in vitro–in vivo mapping is therefore essential to define SMF's true bioactive material basis. An in-house constituent database was built from literature (PubMed/CNKI). SMF extract and rat plasma (blank and drug-containing) were analyzed by UHPLC-Orbitrap MS, and constituents were identified by integrating database matching with published literature. Fifty-eight in vitro constituents (mainly saponins) were characterized. Integrating in vitro and in vivo data, 19 circulating prototypes and 14 biotransformed metabolites were mapped in rat plasma. Their biotransformation was driven mainly by deglycosylation, oxidation, methylation, desaturation, and sulfation. The 19 prototypes and 14 metabolites define SMF's in vivo profile and represent the primary potential bioactive candidates for its efficacy. Mapping these active forms and pathways provides a targeted material basis for future pharmacological, pharmacokinetic, and mechanistic studies.

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用UHPLC-Orbitrap质谱法系统表征参麦方的体内外化学成分

参麦方是治疗心血管疾病的经典中药。它的多组分复杂性和不明确的体内代谢命运阻碍了对其治疗物质基础的理解。由于许多成分经过广泛的胃肠道和肝脏生物转化，仅靠体外分析不能揭示实际的循环实体；因此，系统的体内外测绘对于定义SMF的真正生物活性物质基础至关重要。从文献（PubMed/CNKI）中建立内部成分数据库。采用UHPLC-Orbitrap质谱法对SMF提取物和大鼠血浆（空白和含药）进行分析，并结合数据库比对已发表的文献进行成分鉴定。鉴定了58种体外成分（主要是皂苷）。结合体外和体内数据，在大鼠血浆中绘制了19个循环原型和14个生物转化代谢物。它们的生物转化主要由去糖基化、氧化、甲基化、去饱和和磺化驱动。19种原型和14种代谢物定义了SMF的体内特征，并代表了其功效的主要潜在生物活性候选物。绘制这些活性形式和途径为未来的药理学、药代动力学和机制研究提供了有针对性的物质基础。

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来源期刊

Biomedical Chromatography 生物-分析化学

CiteScore

3.60

自引率

5.60%

发文量

268

审稿时长

2.3 months

期刊介绍： Biomedical Chromatography is devoted to the publication of original papers on the applications of chromatography and allied techniques in the biological and medical sciences. Research papers and review articles cover the methods and techniques relevant to the separation, identification and determination of substances in biochemistry, biotechnology, molecular biology, cell biology, clinical chemistry, pharmacology and related disciplines. These include the analysis of body fluids, cells and tissues, purification of biologically important compounds, pharmaco-kinetics and sequencing methods using HPLC, GC, HPLC-MS, TLC, paper chromatography, affinity chromatography, gel filtration, electrophoresis and related techniques.