ArticleJournal of molecular modeling2019
A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 4 citations in OpenAlex.
- On the coordination chemistry of a bacterial siderophore cepabactin from a theoretical perspective.Journal of molecular modeling · 2023Article
- Computational Models on Pathological Redox Signalling Driven by Pregnancy: A Review.Antioxidants (Basel, Switzerland) · 2022Review
- A combined physiological and biophysical approach to understand the ligand-dependent efficiency of 3-hydroxy-4-pyridinone Fe-chelates.Plant direct · 2020Article
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Authors and funding
5 authors at 2 institutions in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
The potential of hydroxypyridinones for in vivo iron sequestration, in both biological and medical contexts, has been extensively discussed in the literature. Different chelators can be designed, with distinct lipophilicities that should alter their cell permeability, distribution, and rates of metabolism. However, for effective iron scavenging in biological systems, the redox potential and binding affinity of iron must fall within a proper range. Our objective was to assess the impact of different hydroxypyridinone chelators in 3:1 iron(III) complexes through comparison of these thermodynamic properties. For that purpose, we employed a cluster-continuum approach using density functional theory, on a dataset of 25 iron complexes. Whenever possible, our results were compared with experimental stability constants (log β) and with electrode potentials. We observed a good qualitative agreement between computed free energies of binding and log β values. In addition, we described which substitutions to the 3-hydroxypyridin-4-one ring should not markedly affect the redox properties and metal ion affinity considering iron. Graphical abstract Iron complexes of hydroxypyridinones.
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