Integrative open workflow for confident annotation and molecular networking of metabolomics MSE/DIA data.

Liquid chromatography coupled with high-resolution mass spectrometry data-independent acquisition (LC-HRMS/DIA), including MSE, enable comprehensive metabolomics analyses though they pose challenges for data processing with automatic annotation and molecular networking (MN) implementation. This motivated the present proposal, in which we introduce DIA-IntOpenStream, a new integrated workflow combining open-source software to streamline MSE data handling. It provides 'in-house' custom database construction, allows the conversion of raw MSE data to a universal format (.mzML) and leverages open software (MZmine 3 and MS-DIAL) all advantages for confident annotation and effective MN data interpretation. This pipeline significantly enhances the accessibility, reliability and reproducibility of complex MSE/DIA studies, overcoming previous limitations of proprietary software and non-universal MS data formats that restricted integrative analysis. We demonstrate the utility of DIA-IntOpenStream with two independent datasets: dataset 1 consists of new data from 60 plant extracts from the Ocotea genus; dataset 2 is a publicly available actinobacterial extract spiked with authentic standard for detailed comparative analysis with existing methods. This user-friendly pipeline enables broader adoption of cutting-edge MS tools and provides value to the scientific community. Overall, it holds promise for speeding up metabolite discoveries toward a more collaborative and open environment for research.

Ex vivo inhibition of PGE2 formation in human blood by four bicyclico [3.2.1] octane neolignans isolated from Aniba firmula bark, two with unusual structural pattern.

The phytochemical investigation of the stem bark crude extract of Aniba firmula (Lauraceae) led to the isolation of undescribed bicyclic [3.2.1] octane neolignans, 1 and 2, characterized by unusual bicyclic patterns and two other known bicyclic neolignans 3 and 4. Anti-inflammatory bicyclic [3.2.1] octane neolignans metabolites were previously reported in the literature, and the A. firmula stands out in the Lauraceae family as a source of potentially bioactive compounds. Thus, herein the anti-inflammatory potential of four isolated compounds from A. firmula was accessed via an ex vivo anti-inflammatory model that included plasmatic quantification of the prostaglandin E2 (PGE2) inflammatory mediator. Compounds 2 and 3 exhibited significant anti-inflammatory activity by inhibiting the production of PGE2 in plasma samples, thus by interference with the cyclooxygenase (COX) inflammatory pathway. Therefore, these findings demonstrate that the bicyclic octane neolignan classes [3.2.1] can present anti-inflammatory potential.