Systematic characterization of the chemical constituents in vitro and prototypes in vivo of Dingkun Dan using ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry combined with the UNIFI™ software

Dingkun Dan (DKD), a famous traditional Chinese medicine, has been widely used in the treatment of irregular menstruation, leucorrhea abnormality, and postpartum gynecological diseases since Qing dynasty (1739). It comprises 30 flavors of Chinese medicinal Materials, which results in its complex chemical composition. In this study, an integrative method was developed to rapidly characterize the chemical components of DKD using ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry combined with the UNIFI™ software. A total of 234 compounds, including 47 triterpenoid saponins, 55 Flavonoids, and 38 Alkaloids, were identified. Of them, 170 compounds were characterized initially and 61 compounds were identified unambiguously using Reference Standards. Under the same analysis conditions, 43 prototypical components, which were tentatively assigned as triterpenoid saponins, Flavonoids, Alkaloids, Terpenoids, Phenylpropanoids, and Others, were absorbed in rat by serum pharmacochemistry analysis. DKD exhibited diverse pharmacological activities through the combined effect of these components. This study was the first systematic study of chemical components in vitro originating from 30 medicinal Materials and prototypes in vivo of DKD, which could provide scientific evidence for explaining its therapeutic effect.

DKD; TCM; fragmentation pattern; prototype components; ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry.