Prioritization of annotations in large HPLC-MS/MS experiments through the cumulative generation of structural motifs, enrichment of taxonomic and bioactivity information

• Grant number: 25/25529-1
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: May 01, 2026
• End date: April 30, 2029
• Field of knowledge: Health Sciences - Pharmacy - Pharmacognosy
• Principal Investigator: Ricardo Roberto da Silva
• Grantee: Luís Guilherme Pereira Feitosa
• Host Institution: Faculdade de Ciências Farmacêuticas de Ribeirão Preto (FCFRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil

Abstract

The access to the metabolome of plants, microorganisms, and other products of the enormous Brazilian biodiversity is fundamental for prospecting molecules with promising biological activities. Analytical approaches, such as High-Performance Liquid Chromatography coupled with tandem Electrospray Ionization Mass Spectrometry (HPLC-ESI-MS/MS), allow the separation and obtention of structural information of metabolites in samples with high chemical complexity. Molecular annotations in large sample sets are based on spectral libraries. However, the large chemical diversity present in the still unexplored biodiversity may not correspond to MS/MS spectra available in databases. In this context, this proposal aims to develop a computational tool (PuzzleFrags MS) for annotating structural motifs and suggesting metabolites from a database. This database will be built with ESI-MS/MS fragmentation patterns recognized in experimental data and available in the literature. Thus, the tool will annotate metabolites independently of the availability of spectra in libraries. Furthermore, a second tool under development (MetaboLens) will compile chemotaxonomic and metabolite bioactivity data by integrating information obtained from open access databases. Thus, the second tool will be an extension of the first, aiming to support the annotation and prospecting of molecules with potential biological activities found in Brazilian biodiversity. (AU)