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Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense

Sulfur-containing amino acids, Methionine (Met) and Cysteine (Cys), are very susceptible to Reactive Oxygen Species (ROS). Therefore, sulfur-based reactions regulate many biological processes, playing a key role in maintaining cellular redox homeostasis and modulating intracellular signaling cascade...

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Detalles Bibliográficos
Autores principales: De Sciscio, Maria Laura, D’Annibale, Valeria, D’Abramo, Marco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9741100/
https://www.ncbi.nlm.nih.gov/pubmed/36498842
http://dx.doi.org/10.3390/ijms232314515
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author De Sciscio, Maria Laura
D’Annibale, Valeria
D’Abramo, Marco
author_facet De Sciscio, Maria Laura
D’Annibale, Valeria
D’Abramo, Marco
author_sort De Sciscio, Maria Laura
collection PubMed
description Sulfur-containing amino acids, Methionine (Met) and Cysteine (Cys), are very susceptible to Reactive Oxygen Species (ROS). Therefore, sulfur-based reactions regulate many biological processes, playing a key role in maintaining cellular redox homeostasis and modulating intracellular signaling cascades. In oxidative conditions, Met acts as a ROS scavenger, through Met sulfoxide formation, while thiol/disulfide interchange reactions take place between Cys residues as a response to many environmental stimuli. In this work, we apply a QM/MM theoretical–computational approach, which combines quantum–mechanical calculations with classical molecular dynamics simulations to estimate the free energy profile for the above-mentioned reactions in solution. The results obtained, in good agreement with experimental data, show the validity of our approach in modeling sulfur-based reactions, enabling us to study these mechanisms in more complex biological systems.
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spelling pubmed-97411002022-12-11 Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense De Sciscio, Maria Laura D’Annibale, Valeria D’Abramo, Marco Int J Mol Sci Article Sulfur-containing amino acids, Methionine (Met) and Cysteine (Cys), are very susceptible to Reactive Oxygen Species (ROS). Therefore, sulfur-based reactions regulate many biological processes, playing a key role in maintaining cellular redox homeostasis and modulating intracellular signaling cascades. In oxidative conditions, Met acts as a ROS scavenger, through Met sulfoxide formation, while thiol/disulfide interchange reactions take place between Cys residues as a response to many environmental stimuli. In this work, we apply a QM/MM theoretical–computational approach, which combines quantum–mechanical calculations with classical molecular dynamics simulations to estimate the free energy profile for the above-mentioned reactions in solution. The results obtained, in good agreement with experimental data, show the validity of our approach in modeling sulfur-based reactions, enabling us to study these mechanisms in more complex biological systems. MDPI 2022-11-22 /pmc/articles/PMC9741100/ /pubmed/36498842 http://dx.doi.org/10.3390/ijms232314515 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
De Sciscio, Maria Laura
D’Annibale, Valeria
D’Abramo, Marco
Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense
title Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense
title_full Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense
title_fullStr Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense
title_full_unstemmed Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense
title_short Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense
title_sort theoretical evaluation of sulfur-based reactions as a model for biological antioxidant defense
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9741100/
https://www.ncbi.nlm.nih.gov/pubmed/36498842
http://dx.doi.org/10.3390/ijms232314515
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