ArticleInternational journal of molecular sciences2022
Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense.
Article in International journal of molecular sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed, 13 citations in OpenAlex.
- Valorization of flaxseed Cyclolinopeptides from byproduct: Optimization of extraction and evaluation of cellular protective effects.Food chemistry. Molecular sciences · 2026Article
- Influence ofAntioxidants (Basel, Switzerland) · 2026Article
- Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.Journal of molecular modeling · 2024Review
- Synthesis of Seven Indolizine-Derived Pentathiepines: Strong Electronic Structure Response to Nitro Substitution in Position C-9.Molecules (Basel, Switzerland) · 2023Article
- Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical-Computational Study.The journal of physical chemistry. B · 2023Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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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