Mass spectrometry-based untargeted metabolomics approaches for comprehensive structural annotation of bioactive metabolites from bushy cashew (Anacardium humile) fruits

Gabriel F. dos Santos; Nerilson M. Lima; Gesiane S. Lima; Jussara V. Roque; Gagan Preet; Ernest Oppong-Danquah; Teresinha J.A.S. Andrade; Marcel Jaspars; Boniek Gontijo Vaz

doi:10.1016/j.sajb.2023.10.030

Mass spectrometry-based untargeted metabolomics approaches for comprehensive structural annotation of bioactive metabolites from bushy cashew (Anacardium humile) fruits

Gabriel F. dos Santos, Nerilson M. Lima^*, Gesiane S. Lima, Jussara V. Roque, Gagan Preet, Ernest Oppong-Danquah, Teresinha J.A.S. Andrade, Marcel Jaspars, Boniek Gontijo Vaz

^*Corresponding author for this work

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Abstract

Anacardium humile (bushy cashew) is a native Brazilian plant with substantial pharmacological potential and noteworthy commercial significance in the food industry. This study introduces an untargeted metabolomics approach based on mass spectrometry for the comprehensive structural annotation of bioactive metabolites. The fruits were collected from three distinct sites and subjected to LC-HRMS/MS analysis. A total of eighty-eight compounds were putatively annotated across various metabolite classes. This unveiled a metabolic profile characterized by notable concentrations of polyphenols, including flavonoids, tannins, phenolic acids, and quinones, while aliphatic acids and terpenes were found in limited quantities. Noteworthy, no significant disparities in the metabolic content were observed among the collection sites. The three principal metabolites (peonidin 3-O-glucopyranoside, methylcyanidin and methyldelphinidin) underwent assessment for antioxidant activity via molecular docking analysis, subsequently generating structure-based feature pharmacophores. The process of annotation propagation yielded a comprehensive qualitative appraisal of the A. humile metabolome. The outcomes obtained offer potential candidates for further exploration of their nutraceutical attributes.

Original language	English
Pages (from-to)	121-134
Number of pages	14
Journal	South African Journal of Botany
Volume	163
Early online date	21 Oct 2023
DOIs	https://doi.org/10.1016/j.sajb.2023.10.030
Publication status	Published - 1 Dec 2023

Bibliographical note

Funding Information:
The authors acknowledge financial support from the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) for the institutional and financial support.

Publisher Copyright:
© 2023

Keywords

Anacardium humile
bushy cashew
food chemistry
mass spectrometry
molecular docking
molecular networking
pharmacophore
untargeted metabolomics

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10.1016/j.sajb.2023.10.030

dos Santos_Etal_SAJB_Mass_Spectrometry-based_Untargeted_AAM
This manuscript has been made open access under a Creative Commons Attribution (CC BY) licence under the terms of the University of Aberdeen Research Publications Policy. https://creativecommons.org/licenses/by/4.0/
Accepted author manuscript, 2.43 MBLicence: CC BY

Cite this

dos Santos, G. F., Lima, N. M., Lima, G. S., Roque, J. V., Preet, G., Oppong-Danquah, E., Andrade, T. J. A. S., Jaspars, M., & Vaz, B. G. (2023). Mass spectrometry-based untargeted metabolomics approaches for comprehensive structural annotation of bioactive metabolites from bushy cashew (Anacardium humile) fruits. South African Journal of Botany, 163, 121-134. https://doi.org/10.1016/j.sajb.2023.10.030

Mass spectrometry-based untargeted metabolomics approaches for comprehensive structural annotation of bioactive metabolites from bushy cashew (Anacardium humile) fruits. / dos Santos, Gabriel F.; Lima, Nerilson M.; Lima, Gesiane S. et al.
In: South African Journal of Botany, Vol. 163, 01.12.2023, p. 121-134.

Research output: Contribution to journal › Article › peer-review

dos Santos, GF, Lima, NM, Lima, GS, Roque, JV, Preet, G, Oppong-Danquah, E, Andrade, TJAS, Jaspars, M & Vaz, BG 2023, 'Mass spectrometry-based untargeted metabolomics approaches for comprehensive structural annotation of bioactive metabolites from bushy cashew (Anacardium humile) fruits', South African Journal of Botany, vol. 163, pp. 121-134. https://doi.org/10.1016/j.sajb.2023.10.030

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abstract = "Anacardium humile (bushy cashew) is a native Brazilian plant with substantial pharmacological potential and noteworthy commercial significance in the food industry. This study introduces an untargeted metabolomics approach based on mass spectrometry for the comprehensive structural annotation of bioactive metabolites. The fruits were collected from three distinct sites and subjected to LC-HRMS/MS analysis. A total of eighty-eight compounds were putatively annotated across various metabolite classes. This unveiled a metabolic profile characterized by notable concentrations of polyphenols, including flavonoids, tannins, phenolic acids, and quinones, while aliphatic acids and terpenes were found in limited quantities. Noteworthy, no significant disparities in the metabolic content were observed among the collection sites. The three principal metabolites (peonidin 3-O-glucopyranoside, methylcyanidin and methyldelphinidin) underwent assessment for antioxidant activity via molecular docking analysis, subsequently generating structure-based feature pharmacophores. The process of annotation propagation yielded a comprehensive qualitative appraisal of the A. humile metabolome. The outcomes obtained offer potential candidates for further exploration of their nutraceutical attributes.",

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AU - Lima, Nerilson M.

AU - Lima, Gesiane S.

AU - Roque, Jussara V.

AU - Preet, Gagan

AU - Oppong-Danquah, Ernest

AU - Andrade, Teresinha J.A.S.

AU - Jaspars, Marcel

AU - Vaz, Boniek Gontijo

N1 - Funding Information: The authors acknowledge financial support from the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) for the institutional and financial support. Publisher Copyright: © 2023

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N2 - Anacardium humile (bushy cashew) is a native Brazilian plant with substantial pharmacological potential and noteworthy commercial significance in the food industry. This study introduces an untargeted metabolomics approach based on mass spectrometry for the comprehensive structural annotation of bioactive metabolites. The fruits were collected from three distinct sites and subjected to LC-HRMS/MS analysis. A total of eighty-eight compounds were putatively annotated across various metabolite classes. This unveiled a metabolic profile characterized by notable concentrations of polyphenols, including flavonoids, tannins, phenolic acids, and quinones, while aliphatic acids and terpenes were found in limited quantities. Noteworthy, no significant disparities in the metabolic content were observed among the collection sites. The three principal metabolites (peonidin 3-O-glucopyranoside, methylcyanidin and methyldelphinidin) underwent assessment for antioxidant activity via molecular docking analysis, subsequently generating structure-based feature pharmacophores. The process of annotation propagation yielded a comprehensive qualitative appraisal of the A. humile metabolome. The outcomes obtained offer potential candidates for further exploration of their nutraceutical attributes.

AB - Anacardium humile (bushy cashew) is a native Brazilian plant with substantial pharmacological potential and noteworthy commercial significance in the food industry. This study introduces an untargeted metabolomics approach based on mass spectrometry for the comprehensive structural annotation of bioactive metabolites. The fruits were collected from three distinct sites and subjected to LC-HRMS/MS analysis. A total of eighty-eight compounds were putatively annotated across various metabolite classes. This unveiled a metabolic profile characterized by notable concentrations of polyphenols, including flavonoids, tannins, phenolic acids, and quinones, while aliphatic acids and terpenes were found in limited quantities. Noteworthy, no significant disparities in the metabolic content were observed among the collection sites. The three principal metabolites (peonidin 3-O-glucopyranoside, methylcyanidin and methyldelphinidin) underwent assessment for antioxidant activity via molecular docking analysis, subsequently generating structure-based feature pharmacophores. The process of annotation propagation yielded a comprehensive qualitative appraisal of the A. humile metabolome. The outcomes obtained offer potential candidates for further exploration of their nutraceutical attributes.

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KW - food chemistry

KW - mass spectrometry

KW - molecular docking

KW - molecular networking

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JF - South African Journal of Botany

ER -

Mass spectrometry-based untargeted metabolomics approaches for comprehensive structural annotation of bioactive metabolites from bushy cashew (Anacardium humile) fruits

Abstract

Bibliographical note

Keywords

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