Improved structural annotation of triterpene metabolites of traditional Chinese medicine in vivo based on quantitative structure-retention relationships combined with characteristic ions: Alismatis Rhizoma as an example

Network pharmacology combined with metabolomics and lipidomics to reveal the hypolipidemic mechanism ofAlismatis rhizomain hyperlipidemic mice

“…Finally, the potential metabolites of AR were determined based on the previously proposed strategy. 27…”

“…Finally, the potential metabolites of AR were determined based on the previously proposed strategy. 27 2.12 Network pharmacology analysis 2.12.1 Target prediction of the active compounds. Previous studies have demonstrated that prototypes and metabolites absorbed into the blood after administration were more likely pharmacodynamic constituents of TCMs.…”

“…The prototype compounds of ARE were tentatively identified by standards, in-house database 27,41 and MS/MS fragmentation rules. 22 As shown in Fig.…”

“…Then, a metabolite annotation strategy was adopted to find and identify metabolites of AR in vivo. 27,41 A total of 18 plasma compositions related to AR (8 prototypes and 10 metabolites) were identified. The results are listed in Table S7, † and their XIC is shown in Fig.…”

“…† More details on the identification of the AR prototypes and metabolites can be found in our previous studies. 22,27,41 3.6 Network pharmacology analysis 3.6.1 Prediction of the target proteins. The prototypes and metabolites of TCM in vivo have been proved to be active compounds of therapeutic effects.…”