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Antioxidants
Special Issues
Phenolics as Antioxidant Agents—2nd Edition
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Phenolics as Antioxidant Agents—2nd Edition

A special issue of Antioxidants (ISSN 2076-3921). This special issue belongs to the section "Natural and Synthetic Antioxidants".

Deadline for manuscript submissions: 20 May 2026 | Viewed by 767

Special Issue Editor

Dr. Alfredo Aires

E-Mail Website
Guest Editor
Centre for the Research and Technology of Agro-Environmental and Biological Sciences, CITAB, University de Trás-os-Montes e Alto Douro, UTAD, 5000-801 Vila Real, Portugal
Interests: crop production; cultural practices and influence in plant composition; plant composition and metabolomic analysis; plant composition and health effects; an agroecosystems
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This second edition of “Phenolics as Antioxidant Agents” offers a comprehensive and authoritative overview of the latest scientific and technological advancements in relation to phenolic compounds and their role as antioxidants. This Special Issue should transcend basic chemical characteristics into the mechanistic insights, functional properties, and interdisciplinary applications of phenolics in both food and biomedical sciences. Particular focus is given to recent innovations in sustainable extraction technologies that enhance the recovery and purity of phenolic compounds from natural sources, aligning with the principles of green chemistry. The exploration of structure–activity relationships (SARs) is crucial, providing a deeper understanding of how molecular configurations affect antioxidant capacity. Additionally, this Special Issue encompasses advanced analytical methodologies, including in vitro and in vivo models, omics technologies, and computational modeling, which collectively broaden our comprehension of phenolic behavior in complex biological systems. Of equal importance is the examination of phenolics’ therapeutic potential in mitigating oxidative stress-related conditions, such as cardiovascular diseases, metabolic disorders, and neurodegenerative illnesses. The comparison between natural and synthetic antioxidants is also timely, given the increasing shift towards clean-label products and naturally derived bioactives in both the food and pharmaceutical industries. This edition not only reflects on the current state of knowledge, but also identifies critical research gaps, proposes innovative applications, and offers strategic directions for future advancements in the field of phenolic antioxidants.

Dr. Alfredo Aires
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Antioxidants is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • antioxidants
  • bioactive compounds
  • oxidative stress
  • structure–activity relationships (SARs)
  • sustainable extraction
  • green chemistry
  • therapeutic potential
  • in vitro and in vivo models
  • food and biomedical applications

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Published Papers (1 paper)

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Research

15 pages, 928 KB  
Article
QSAR Analysis of Lichen Depsides and Derivatives: Electronic Descriptors as Predictors of Antioxidant Activity via PLS-1
by Patricia Mollinedo, José Luis Vila, Paola Nogales-Ascarrunz and Luis Apaza Ticona
Antioxidants 2026, 15(5), 584; https://doi.org/10.3390/antiox15050584 - 5 May 2026
Viewed by 342
Abstract
The antioxidant activity of natural and semi-synthetic depsides and benzofurans—including R-(+)-usnic acid (1), dibenzoyl usnic acid (2), atranorin (3), 2,4-bis(benzoyloxy)atranorin (4), 4-O-methyl atranorin (5), decarboxythamnolic acid (6), thamnolic [...] Read more.
The antioxidant activity of natural and semi-synthetic depsides and benzofurans—including R-(+)-usnic acid (1), dibenzoyl usnic acid (2), atranorin (3), 2,4-bis(benzoyloxy)atranorin (4), 4-O-methyl atranorin (5), decarboxythamnolic acid (6), thamnolic acid (7), and perlatolic acid (8)—was evaluated in this study. Natural compounds were isolated from selected lichen species, whilst semi-synthetic derivatives were prepared to investigate the influence of esterification and methylation on electronic properties and radical-scavenging capacity. Structural elucidation was performed using NMR spectroscopy and mass spectrometry (MS). Electronic and thermodynamic descriptors, including the bond dissociation energy (BDE) of the most reactive O–H group, HOMO and LUMOr energies, the HOMO–HOMO-1 energy gap (ΔH(H-1)), polarisability, and logP, were calculated and correlated with experimentally determined antioxidant capacity using the TEAC assay. Multivariate partial least squares (PLS-1) analysis identified ΔH(H-1) and LUMOr as the primary determinants of antioxidant activity, with BDE and ΔHf providing complementary contributions. Perlatolic acid (8) exhibited the highest radical-scavenging capacity (TEAC = 2.7), whereas R-(+)-usnic acid (1) and dibenzoyl usnic acid (2) were the least active compounds (TEAC ≈ 0.1). Antioxidant activity was found not to correlate with the number of hydroxyl groups, but rather to be governed by electronic redistribution, conjugation effects, and substituent modulation. Exclusion of the outlier decarboxythamnolic acid (6) improved model performance, explaining 79.8% of the variance in TEAC values (R2Y), with strong predictive ability (Q2 = 0.724) using a single latent variable. Overall, these findings provide a robust basis for the prediction and rational design of new antioxidant compounds, highlighting the relevance of lichen-derived metabolites as structurally stable scaffolds with potential applications in pharmaceutical and nutraceutical development. Full article
(This article belongs to the Special Issue Phenolics as Antioxidant Agents—2nd Edition)
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