| Autor: |
Lima NM; Institute of Chemistry, Federal University of Goias, Goiânia 74690-900, Brazil., Lima GS; Institute of Chemistry, Federal University of Goias, Goiânia 74690-900, Brazil., Dos Santos GF; Institute of Chemistry, Federal University of Goias, Goiânia 74690-900, Brazil., Preet G; Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE, UK., Maciel LIL; Institute of Chemistry, Federal University of Goias, Goiânia 74690-900, Brazil., Andrade TJAS; Federal Institute of Maranhão, Timon Campus, Timon 65635-468, Brazil., Jaspars M; Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE, UK., Chaves AR; Institute of Chemistry, Federal University of Goias, Goiânia 74690-900, Brazil., Vaz BG; Institute of Chemistry, Federal University of Goias, Goiânia 74690-900, Brazil. |
| Abstrakt: |
Employing a combination of liquid chromatography electrospray ionization and paper spray ionization high-resolution tandem mass spectrometry, extracts from cupuassu ( Theobroma grandiflorum ) pulp prepared with either water, methanol, acetonitrile or combinations thereof were subjected to metabolite fingerprinting. Among the tested extractors, 100% methanol extracted preferentially phenols and cinnamic acids derivatives, whereas acetonitrile and acetonitrile/methanol were more effective in extracting terpenoids and flavonoids, respectively. And while liquid chromatography- mass spectrometry detected twice as many metabolites as paper spray ionization tandem mass spectrometry, the latter proved its potential as a screening technique. Comprehensive structural annotation showed a high production of terpenes, mainly oleanane triterpene derivatives. of the mass spectra Further, five major metabolites with known antioxidant activity, namely catechin, citric acid, epigallocatechin-3'-glucuronide, 5,7,8-trihydroxyflavanone, and asiatic acid, were subjected to molecular docking analysis using the antioxidative enzyme peroxiredoxin 5 (PRDX5) as a model receptor. Based on its excellent docking score, a pharmacophore model of 5,7,8-trihydroxyflavanone was generated, which may help the design of new antioxidants. |
