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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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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. |
format | Online Article Text |
id | pubmed-9741100 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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