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.

Theoretical evaluation of sulfur-based reactions as a model for biological antioxidant defense / DE SCISCIO, MARIA LAURA; D’Annibale, Valeria; D’Abramo, Marco. - In: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. - ISSN 1422-0067. - 23:23(2022), pp. 1-14. [10.3390/ijms232314515]

Theoretical evaluation of sulfur-based reactions as a model for biological antioxidant defense

Maria Laura De Sciscio;Valeria D’Annibale;Marco D’Abramo
2022

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.
2022
computational chemistry; methionine oxidation; disulfide
01 Pubblicazione su rivista::01a Articolo in rivista
Theoretical evaluation of sulfur-based reactions as a model for biological antioxidant defense / DE SCISCIO, MARIA LAURA; D’Annibale, Valeria; D’Abramo, Marco. - In: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. - ISSN 1422-0067. - 23:23(2022), pp. 1-14. [10.3390/ijms232314515]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1664892
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