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A major goal in the discovery of bioactive natural products is to rapidly identify active compound(s) and dereplicate known molecules from complex biological extracts. The conventional bioassay-guided fractionation process can be time consuming and often requires multi-step procedures. Herein, we apply a metabolomic strategy merging multivariate data analysis and multi-informative molecular maps to rapidly prioritize bioactive molecules directly from crude plant extracts. The strategy was applied to 59 extracts of three Bacopa species ( B. monnieri , B. caroliniana and B. floribunda ), which were profiled by UHPLC-HRMS 2 and screened for anti-lipid peroxidation activity. Using this approach, six lipid peroxidation inhibitors 1 ‒ 6 of three Bacopa spp. were discovered, three of them being new compounds: monnieraside IV ( 4 ), monnieraside V ( 5 ) and monnieraside VI ( 6 ). The results demonstrate that this combined approach could efficiently guide the discovery of new bioactive natural products. Furthermore, the approach allowed to evidence that main semi-quantitative changes in composition linked to the anti-lipid peroxidation activity were also correlated to seasonal effects notably for B. monnieri .

molecules/molecules online/molecules annual

Discovery of Lipid Peroxidation Inhibitors from Bacopa Species Prioritized through Multivariate Data Analysis and Multi-Informative Molecular Networking