Assessing the Effectiveness of Chemical Marker Extraction from Amazonian Plant Cupuassu (Theobroma grandiflorum) by PSI-HRMS/MS and LC-HRMS/MS.

Nerilson M Lima, Gesiane S Lima, Gabriel F Dos Santos, Gagan Preet, Lanaia I L Maciel, Teresinha de Jesus A S Andrade, Marcel Jaspars, Andrea R Chaves, Boniek G Vaz

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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.

Original languageEnglish
Article number367
Issue number3
Publication statusPublished - 1 Mar 2023

Bibliographical note

The authors acknowledge the institutional and financial support from the Brazilian Federal Agency for Support and Evaluation of Graduate Education (CAPES) and the Brazilian Research Council (CNPq).

This research received no external funding.

Data Availability Statement

All support data used in this study are available from the authors. Data is not publicly available due to privacy.


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