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

• A strategy for chemicalome and associated metabolome profiling of Chinese patent drug was performed. • Chemical profiling of Huanghou antidiarrhea dropping pills was firstly analyzed by UHPLC-QTOF-MS/MS. • A prototypes-metabolites network of Huanghou antidiarrhea dropping pills was established by biotransformation pathways. • Tissue distributions of active ingredients were explored in colon, liver, heart, spleen, lung and kidney. 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. [ABSTRACT FROM AUTHOR]