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HR-LC-ESI-Orbitrap-MS-Based Metabolic Profiling Coupled with Chemometrics for the Discrimination of Different Echinops spinosus Organs and Evaluation of Their Antioxidant Activity

This study aimed to assess and correlate the phenolic content and the antioxidant activity of the methanol extracts of the stems, roots, flowers, and leaves of Echinops spinosus L. from north-eastern Algeria. Qualitative analysis was performed by high-resolution mass spectrometry (HR) LC-ESI-Orbitra...

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Autores principales: Bouzabata, Amel, Montoro, Paola, Gil, Katarzyna Angelika, Piacente, Sonia, Youssef, Fadia S., Al Musayeib, Nawal M., Cordell, Geoffrey A., Ashour, Mohamed L., Tuberoso, Carlo Ignazio Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8944760/
https://www.ncbi.nlm.nih.gov/pubmed/35326103
http://dx.doi.org/10.3390/antiox11030453
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author Bouzabata, Amel
Montoro, Paola
Gil, Katarzyna Angelika
Piacente, Sonia
Youssef, Fadia S.
Al Musayeib, Nawal M.
Cordell, Geoffrey A.
Ashour, Mohamed L.
Tuberoso, Carlo Ignazio Giovanni
author_facet Bouzabata, Amel
Montoro, Paola
Gil, Katarzyna Angelika
Piacente, Sonia
Youssef, Fadia S.
Al Musayeib, Nawal M.
Cordell, Geoffrey A.
Ashour, Mohamed L.
Tuberoso, Carlo Ignazio Giovanni
author_sort Bouzabata, Amel
collection PubMed
description This study aimed to assess and correlate the phenolic content and the antioxidant activity of the methanol extracts of the stems, roots, flowers, and leaves of Echinops spinosus L. from north-eastern Algeria. Qualitative analysis was performed by high-resolution mass spectrometry (HR) LC-ESI-Orbitrap-MS and (HR) LC-ESI-Orbitrap-MS/MS). Forty-five compounds were identified in the methanol extracts; some are described for the first time in E. spinosus. Targeted phenolic compounds were quantified by HPLC-DAD and it was shown that caffeoyl quinic derivatives were the most abundant compounds. Chemometric analysis was performed using principal component analysis (PCA) and hierarchical cluster analysis (HCA) based on the qualitative and quantitative LC data. The score plot discriminates different Echinopsis spinosus organs into three distinct clusters, with the stems and flowers allocated in the same cluster, reflecting their resemblance in their secondary metabolites. The antioxidant activities of the methanol extracts were assessed using cupric reducing antioxidant capacity (CUPRAC), ferric reducing antioxidant assay (FRAP), diphenyl picryl hydrazyl radical-scavenging capacity assay (DPPH(●)), and 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid (ABTS(●)(+)). The root extract exhibited the highest antioxidant activity, evidenced by 3.26 and 1.61 mmol Fe(2+)/g dried residue for CUPRAC and FRAP, respectively, and great free radical-scavenging activities estimated by 0.53 and 0.82 mmol TEAC/g dried residue for DPPH(●) and ABTS(●)(+), respectively. The methanol extract of the roots demonstrated a significant level of total phenolics (TP: 125.16 mg GAE/g dried residue) and flavonoids (TFI: 25.40 QE/g dried residue TFII: 140 CE/g dried residue). Molecular docking revealed that tricaffeoyl-altraric acid and dicaffeoyl-altraric acid exhibited the best fit within the active sites of NADPH oxidase (NO) and myeloperoxidase (MP). From ADME/TOPAKT analyses, it can be concluded that tricaffeoyl-altraric acid and dicaffeoyl-altraric acid also revealed reasonable pharmacokinetic and pharmacodynamic characteristics with a significant safety profile.
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spelling pubmed-89447602022-03-25 HR-LC-ESI-Orbitrap-MS-Based Metabolic Profiling Coupled with Chemometrics for the Discrimination of Different Echinops spinosus Organs and Evaluation of Their Antioxidant Activity Bouzabata, Amel Montoro, Paola Gil, Katarzyna Angelika Piacente, Sonia Youssef, Fadia S. Al Musayeib, Nawal M. Cordell, Geoffrey A. Ashour, Mohamed L. Tuberoso, Carlo Ignazio Giovanni Antioxidants (Basel) Article This study aimed to assess and correlate the phenolic content and the antioxidant activity of the methanol extracts of the stems, roots, flowers, and leaves of Echinops spinosus L. from north-eastern Algeria. Qualitative analysis was performed by high-resolution mass spectrometry (HR) LC-ESI-Orbitrap-MS and (HR) LC-ESI-Orbitrap-MS/MS). Forty-five compounds were identified in the methanol extracts; some are described for the first time in E. spinosus. Targeted phenolic compounds were quantified by HPLC-DAD and it was shown that caffeoyl quinic derivatives were the most abundant compounds. Chemometric analysis was performed using principal component analysis (PCA) and hierarchical cluster analysis (HCA) based on the qualitative and quantitative LC data. The score plot discriminates different Echinopsis spinosus organs into three distinct clusters, with the stems and flowers allocated in the same cluster, reflecting their resemblance in their secondary metabolites. The antioxidant activities of the methanol extracts were assessed using cupric reducing antioxidant capacity (CUPRAC), ferric reducing antioxidant assay (FRAP), diphenyl picryl hydrazyl radical-scavenging capacity assay (DPPH(●)), and 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid (ABTS(●)(+)). The root extract exhibited the highest antioxidant activity, evidenced by 3.26 and 1.61 mmol Fe(2+)/g dried residue for CUPRAC and FRAP, respectively, and great free radical-scavenging activities estimated by 0.53 and 0.82 mmol TEAC/g dried residue for DPPH(●) and ABTS(●)(+), respectively. The methanol extract of the roots demonstrated a significant level of total phenolics (TP: 125.16 mg GAE/g dried residue) and flavonoids (TFI: 25.40 QE/g dried residue TFII: 140 CE/g dried residue). Molecular docking revealed that tricaffeoyl-altraric acid and dicaffeoyl-altraric acid exhibited the best fit within the active sites of NADPH oxidase (NO) and myeloperoxidase (MP). From ADME/TOPAKT analyses, it can be concluded that tricaffeoyl-altraric acid and dicaffeoyl-altraric acid also revealed reasonable pharmacokinetic and pharmacodynamic characteristics with a significant safety profile. MDPI 2022-02-24 /pmc/articles/PMC8944760/ /pubmed/35326103 http://dx.doi.org/10.3390/antiox11030453 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Bouzabata, Amel
Montoro, Paola
Gil, Katarzyna Angelika
Piacente, Sonia
Youssef, Fadia S.
Al Musayeib, Nawal M.
Cordell, Geoffrey A.
Ashour, Mohamed L.
Tuberoso, Carlo Ignazio Giovanni
HR-LC-ESI-Orbitrap-MS-Based Metabolic Profiling Coupled with Chemometrics for the Discrimination of Different Echinops spinosus Organs and Evaluation of Their Antioxidant Activity
title HR-LC-ESI-Orbitrap-MS-Based Metabolic Profiling Coupled with Chemometrics for the Discrimination of Different Echinops spinosus Organs and Evaluation of Their Antioxidant Activity
title_full HR-LC-ESI-Orbitrap-MS-Based Metabolic Profiling Coupled with Chemometrics for the Discrimination of Different Echinops spinosus Organs and Evaluation of Their Antioxidant Activity
title_fullStr HR-LC-ESI-Orbitrap-MS-Based Metabolic Profiling Coupled with Chemometrics for the Discrimination of Different Echinops spinosus Organs and Evaluation of Their Antioxidant Activity
title_full_unstemmed HR-LC-ESI-Orbitrap-MS-Based Metabolic Profiling Coupled with Chemometrics for the Discrimination of Different Echinops spinosus Organs and Evaluation of Their Antioxidant Activity
title_short HR-LC-ESI-Orbitrap-MS-Based Metabolic Profiling Coupled with Chemometrics for the Discrimination of Different Echinops spinosus Organs and Evaluation of Their Antioxidant Activity
title_sort hr-lc-esi-orbitrap-ms-based metabolic profiling coupled with chemometrics for the discrimination of different echinops spinosus organs and evaluation of their antioxidant activity
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8944760/
https://www.ncbi.nlm.nih.gov/pubmed/35326103
http://dx.doi.org/10.3390/antiox11030453
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