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Mechanisms Underlying Antioxidant Potency of Bioactive Compounds

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Bioactives and Nutraceuticals".

Deadline for manuscript submissions: closed (31 March 2024) | Viewed by 2868

Special Issue Editors

Department of Chemistry, Josip Juraj Strossmayer University of Osijek, Ulica Cara Hadrijana 8A, 31000 Osijek, Croatia
Interests: computational chemistry; mechanisms of antioxidant activity; antiradical potential of polyphenolic compounds; DFT; molecular simulations; molecular docking
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Guest Editor
Laboratory of Food and Health, Food and Technology Department, National Council for Scientific Research (CEBAS-CSIC), Murcia, Spain
Interests: food and health; bioactive compounds; polyphenols; cell culture and animal models; clinical trials; cardiovascular; cancer; inflammation
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Guest Editor
Department of Pharmaceutical Chemistry, School of Pharmacy, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece
Interests: synthesis and biological studies on anti-inflammatory and antioxidant agents, on inhibitors of enzymes implicated in the inflammation and in the coagulation process in general; correlation of inflammation with cancer; neurodegeneration; antioxidant activity; theoretical and experimental calculation of physicochemical parameters implicated in biological response; use of computational chemistry in drug design as well as bioactive compounds of natural origin, e.g., essential oils
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Bioactive compounds find application in many laboratories and are an integral part of research in universities, research institutes and industry due to their antioxidant activity in fighting against oxidative stress and illnesses caused by excess free radicals. With the growing number of studies on the antioxidant activity of bioactive compounds in a variety of fields (chemistry, biochemistry, pharmacology, etc.), there is an increasing need to elucidate the mechanisms underlying such activity. Despite the numerous studies on this topic, the actual mechanisms underlying antioxidant potency remain poorly understood. This Special Issue aims to provide an overview of significant research on the molecular mechanisms of natural bioactive compounds’ antioxidant potency using methods of computational chemistry. Both thermodynamic and kinetic studies play an important role in elucidating said mechanisms and thus in increasing the applicability of bioactive compounds with antioxidant activity to obtain their maximum effect. Existing and new mechanisms may also be compared in order to highlight the possibilities in this field.

Dr. Ana Amić
Dr. Antonio González-Sarrías
Prof. Dr. Dimitra Hadjipavlou-Litina
Guest Editors

Manuscript Submission Information

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Keywords

  • natural compounds
  • radical scavenging
  • antioxidant potency
  • antioxidants
  • free radicals
  • reaction mechanisms
  • functional groups
  • ion chelation
  • thermodynamics
  • kinetics
  • DFT
  • computational chemistry
  • molecular docking
  • molecular modelling

Published Papers (1 paper)

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Research

15 pages, 1439 KiB  
Article
DFT Study of the Direct Radical Scavenging Potency of Two Natural Catecholic Compounds
by Ana Amić and Denisa Mastiľák Cagardová
Int. J. Mol. Sci. 2022, 23(22), 14497; https://doi.org/10.3390/ijms232214497 - 21 Nov 2022
Cited by 7 | Viewed by 2077
Abstract
To ascertain quercetin’s and rooperol’s potency of H-atom donation to CH3OO and HOO, thermodynamics, kinetics and tunnelling, three forms of chemical reaction control, were theoretically examined. In lipid media, H-atom donation from quercetin’s catecholic OH groups via the [...] Read more.
To ascertain quercetin’s and rooperol’s potency of H-atom donation to CH3OO and HOO, thermodynamics, kinetics and tunnelling, three forms of chemical reaction control, were theoretically examined. In lipid media, H-atom donation from quercetin’s catecholic OH groups via the proton-coupled electron transfer (PCET) mechanism, is more relevant than from C-ring enolic moiety. Amongst rooperol’s two catecholic moieties, H-atom donation from A-ring OH groups is favored. Allylic hydrogens of rooperol are poorly abstractable via the hydrogen atom transfer (HAT) mechanism. Kinetic analysis including tunnelling enables a more reliable prediction of the H-atom donation potency of quercetin and rooperol, avoiding the pitfalls of a solely thermodynamic approach. Obtained results contradict the increasing number of misleading statements about the high impact of C–H bond breaking on polyphenols’ antioxidant potency. In an aqueous environment at pH = 7.4, the 3-O phenoxide anion of quercetin and rooperol’s 4′-O phenoxide anion are preferred sites for CH3OO and HOO inactivation via the single electron transfer (SET) mechanism. Full article
(This article belongs to the Special Issue Mechanisms Underlying Antioxidant Potency of Bioactive Compounds)
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