Dataset Information

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

ABSTRACT: 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.

SUBMITTER: Lima NM

PROVIDER: S-EPMC10056743 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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

Lima Nerilson M NM Lima Gesiane S GS Dos Santos Gabriel F GF Preet Gagan G Maciel Lanaia I L LIL Andrade Teresinha de Jesus A S TJAS Jaspars Marcel M Chaves Andrea R AR Vaz Boniek G BG

Metabolites 20230301 3

Employing a combination of liquid chromatography electrospray ionization and paper spray ionization high-resolution tandem mass spectrometry, extracts from cupuassu (<i>Theobroma grandiflorum</i>) 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 ...[more]

PMID: 36984807

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Dataset Information

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

Publications

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

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