Integrating UPLC-QTOF-MS Metabolomics and Multiple Bioactivity Phenotypes Reveals Shared Chemical Markers in Fabaceae
This study presents a KNIME-based biochemometric workflow integrating UPLC-QTOF-MS metabolomics data with three biological responses (DPPH, IL-10, and PGE₂) from 47 Fabaceae extracts. The combination of four complementary statistical approaches enabled the prioritization of molecular features, the identification of three features shared across all three biological endpoints, and four tentative chemical annotations through MS/MS analysis. These findings highlight the potential of this integrated, reproducible, and adaptable strategy to guide chemical dereplication and the investigation of potentially bioactive metabolites in complex natural product extracts.
Authors
- Cibele Aparecida Cesila
- Michael Murgu (ORCID: https://orcid.org/0000-0002-7489-7637)
- Miller Santos Ferreira (ORCID: https://orcid.org/0000-0002-9723-0528)
- Danielle Ferreira Dias (ORCID: https://orcid.org/0000-0001-9129-4734)
- João Henrique G. Lago (ORCID: https://orcid.org/0000-0002-1193-8374)
- Milbya Lima Costa
- Mário F. C. Santos (ORCID: https://orcid.org/0000-0003-1981-834X)
- Daniela Aparecida Chagas‐Paula (ORCID: https://orcid.org/0000-0003-2274-4919)
- Welton Rosa (ORCID: https://orcid.org/0000-0002-4825-1568)
- Albert Katchborian‐Neto (ORCID: https://orcid.org/0000-0003-2711-2881)
- Marisi Gomes Soares (ORCID: https://orcid.org/0000-0001-9221-9867)
- Renato Almeida de Oliveira (ORCID: https://orcid.org/0009-0009-4956-1427)
- Vinícius Fortes Silva (ORCID: https://orcid.org/0009-0001-6153-8061)
Institutions
- Federal University of Technology (NG)
- Universidade Federal de Alfenas (BR)
- Instituto Federal Fluminense (BR)
- Universidade Federal do Espírito Santo (BR)
- Universidade Federal do ABC (BR)
Publication Details
- Journal
- Zenodo (CERN European Organization for Nuclear Research)
- Published
- 2026-10-31
- DOI
- https://doi.org/10.5281/zenodo.23840928
- Primary Topic
- Metabolomics and Mass Spectrometry Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00