Characterization of Chemical Constituents and Metabolites of Baoyuan Decoction In Vivo and In Vitro using Ultra-performance Liquid Chromatography Coupled with Quadrupole Time-of-flight Mass Spectrometry

Abstract Objective: Baoyuan decoction (BYD) is a classic prescription for treating cardiovascular diseases. However, the tissue distribution and metabolic composition of BYD in vivo remain largely unknown, leading to a lack of clarity regarding the specific chemical components responsible for its therapeutic effects. Materials and Methods: A rapid and sensitive method based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry was developed and validated for the qualitative analysis of BYD in vivo and in vitro . Moreover, the prototypes and metabolites of BYD in rat plasma and tissues were characterized. Results: A total of 229 chemical constituents of BYD were characterized and identified in vitro . Eighty exogenous compounds were detected in rat plasma, 49 of which were metabolic compounds. Moreover, 39, 41, 21, 28, and 35 prototypes and metabolites were distributed in the liver, heart, spleen, lungs, and kidneys, respectively. Metabolites of liquiritigenin, which have not been previously reported in BYD, were discovered in the liver, heart, spleen, lung, and kidney tissues of rats, potentially representing novel active compounds. Conclusions: This study provides the first reference for studying the metabolites and tissue distribution of BYD, which could promote the efficacious material basis study of BYD and the safety of its clinical application.