Project description:Molecular networking has become a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data. We present feature-based molecular networking (FBMN) as an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools. FBMN enables quantitative analysis and resolution of isomers, including from ion mobility spectrometry.
Project description:Molecular networking connects mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. As a result, the fragmentation spectra of these ion species often remain unconnected in tandem mass spectrometry-based molecular networks, leading to redundant and disconnected sub-networks of the same compound classes. To overcome this bottleneck, we develop Ion Identity Molecular Networking (IIMN) that integrates chromatographic peak shape correlation analysis into molecular networks to connect and collapse different ion species of the same molecule. The new feature relationships improve network connectivity for structurally related molecules, can be used to reveal unknown ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral reference libraries. IIMN is integrated into various open source feature finding tools and the GNPS environment. Moreover, IIMN-based spectral libraries with a broad coverage of ion species are publicly available.
Project description:Bulb, leaf, scape and flower samples of British bluebells (<i>Hyacinthoides non-scripta</i>) were collected regularly for one growth period. Methanolic extracts of freeze-dried and ground samples showed antitrypanosomal activity, giving more than 50% inhibition, for 20 out of 41 samples. High-resolution mass spectrometry was used in the dereplication of the methanolic extracts of the different plant parts. The results revealed differences in the chemical profile with bulb samples being distinctly different from all aerial parts. High molecular weight metabolites were more abundant in the flowers, shoots and leaves compared to smaller molecular weight ones in the bulbs. The anti-trypanosomal activity of the extracts was linked to the accumulation of high molecular weight compounds, which were matched with saponin glycosides, while triterpenoids and steroids occurred in the inactive extracts. Dereplication studies were employed to identify the significant metabolites via chemotaxonomic filters and considering their previously reported bioactivities.
Project description:GNPS molecular networking analysis of 176- soil-derived fungi permitted a rapid prioritization of the fungus Penicillium shearii CMB-STF067 as a source of antibacterial active xanthoquinodin class of compounds, jugiones A-D.
Project description:Molino, RJEJ., Rellin, KFB, Nellas, RB., Junio, HA. Small in size, big on taste: Metabolomics analysis of flavor compounds from Philippine garlic. PLoS ONE (2021) 16(5): e0247289. https://doi.org/10.1371/journal.pone.0247289
Project description:We report the transcriptional changes associated with toxic effects of methanolic coal dust extract on normal zebrafish development. Early exposure of wild type embryos at 4 hpf to coal dust extract led to 3 groups of malformed phenotypes - tail deformity (P1), deformed yolk (P2) and smaller embryos with extruded yolks (P3). RNAseq of each phenotypic group revealed changes in genes involved in xenobiotic metabolism, intermediate filament composition, oxidation-reduction processes, calcium ion binding, focal adhesion and the ECM-receptor interaction pathway.
Project description:Amoroso, VB, Mendez, RA, Junio, HA., Molino, RJEJ, Pescadero, IR., Villalobos, AP. Characterization of a Natural Fungicide from an Indigenous Plant Tasmannia piperita (Hook.f.) Miers Extract: Stability, Metabolomics, and In silico Studies. Philippine Journal of Science (2021). 150 (2): 355-370
Collaboration between Secondary Metabolites Profiling Laboratory (SMPL), Institute of Chemistry, UP Diliman, and Central Mindanao University.
Project description:Supercritical rosemary extract (containing 16.90% carnosic acid, 1.90% carnosol and 13.59% volatile compounds) showed antitumor activity on colon cancer cells in vitro. We treated colon cancer cells with the extract and we employed whole genome microarray expression profiling to identify genes potentially involved in its antitumor mechanism of action.