An integrating strategy for systematic profiling of Chinese patent drug's chemicalome and associated metabolome: Huanghou antidiarrhea dropping pills as a case study.

Huanghou antidiarrhea dropping pills (HADP) is an efficient Chinese patent drug that is clinically used to treat diarrhea. However, its functional materials remain unclear due to the characteristics of traditional Chinese medicine, which is a multi-component and multi-target complex system. In this study, we investigated the intrinsic chemical components and combined with in vivo metabolism to reveal the functional material basis of HADP. Spectral behavior (accurate molecular weight and secondary fragmentation) and chromatographic behavior (retention time) were key criterions that throughout the whole research of components identification, prototypes screening, and tissue distribution. Mass defect filter (MDF), characteristic product ion filter (PIF), and neutral loss filter (NLF) were other three criterions for metabolites searching. Consequently, a total of 102 components in HADP, including alkaloids, lignans, lactones, gingerols, and alkaloid complexes were identified or tentatively characterized. About 39 metabolites that related to 37 prototypes were calculated and matched in bio-samples. Among them, 14 prototypes and 18 metabolites were detected distribution in colon, liver, heart, spleen, lung or kidney. This study provides a systematic investigation into the metabolism of HADP and offers effective analytical strategies for the characterization of compounds and metabolites in Chinese patent drugs.

In-vitro and In-vivo Identification, Absorbtion and Metabolism Network Analysis of Filifolium sibiricum Flavonoids Dropping Pill by UHPLC-Q-TOF-MS.

BACKGROUND: Filifolium sibiricum flavonoids dropping pill (FSFp), a unique Chinese Filifolii sibirici herba extract preparation, has the potential as an alternative therapy against S. aureus infection (SA) and antiinfection. However, its chemical composition and in vivo metabolism characteristics remain unknown, which limits its clinical application. METHODS: Here, we aimed to understand the in vitro and in vivo material basis of FSFp. Ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS) was used to identify chemicals in FSFp as well as its phase I and phase II reaction metabolites in plasma, urine and feces. RESULTS: A total of 38 chemicals were characterized in FSFp, including 22 flavonoids, 10 organic acids, 3 chromones, 1 aromatic ketone, 1 coumarin, and 1 ligan. After analysis of the drugged bio-samples, a total of 21 compounds were found in urine, and 16 of them were found in feces, but only one was found in plasma. In addition, 56 FSFp-related metabolites were characterized, of which 56 were in urine, 4 in feces, and 8 in plasma. CONCLUSION: This is the first comprehensive research of FSFp on chemical constituents and metabolic profiles. It was expected that this study would offer reliable support for further investigation of FSFp.

Chemicolome and Metabolome Profiling of Xieriga-4 Decoction, A Traditional Mongolian Medicine, Using the UPLC-QTOF/MS Approach.

Background: Xieriga-4 decoction (XRG-4) is a classic prescription Mongolian medicine that has potent diuretic and anti-inflammatory activities. However, its functional components remain unknown. Purpose: This study aimed to identify the chemical components in XRG-4 and its metabolome in vivo. Methods: An ultra-performance liquid chromatography coupled with a quadrupole time-of-flight tandem mass spectrometry based approach was proposed to systematically profile the chemicolome and metabolome of XRG-4. Result: A total of 106 constituents were identified in XRG-4. Eighty-nine components were identified in biological samples, including 78 in urine (24 prototypes and 54 metabolites), 26 in feces (19 prototypes and 7 metabolites), and 9 in plasma (5 prototypes and 4 metabolites). In other tissues, only a few compounds, including alkaloids and iridoids, were detected. Conclusion: This comprehensive investigation of the chemical and metabolic profiles of XRG-4 provides a scientific foundation for its quality control and administration of clinically-safe medication.