ArticleInternational journal of molecular sciences2023
The Key Role of Chalcogenurane Intermediates in the Reduction Mechanism of Sulfoxides and Selenoxides by Thiols Explored In Silico.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 7 citations in OpenAlex.
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- Molecular Aspects of Methylcadmium Toxicity: Effects on the HChemical research in toxicology · 2026Article
- Dihalogens Binding and Activation by Imidazoline-2-Chalcogenone Model Derivatives: Insight from a Computational Approach.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Glutathione Peroxidase-Like Activity of Functionalized Tellurides: Insights into the Oxidation Mechanism Through Activation Strain Analysis.Inorganic chemistry · 2025Article
- Selenium Nucleophilicity and Electrophilicity in the Intra- and Intermolecular SChemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Role of Group 12 Metals in the Reduction of HInorganic chemistry · 2023Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
Sulfoxides and selenoxides oxidize thiols to disulfides while being reduced back to sulfides and selenides. While the reduction mechanism of sulfoxides to sulfides has been thoroughly explored experimentally as well as computationally, less attention has been devoted to the heavier selenoxides. In this work, we explore the reductive mechanism of dimethyl selenoxide, as an archetypal selenoxide and, for the sake of comparison, the reductive mechanism of dimethyl sulfoxide to gain insight into the role of the chalcogen on the reaction substrate. Particular attention is devoted to the key role of sulfurane and selenurane intermediates. Moreover, the capacity of these system to oxidize selenols rather than thiols, leading to the formation of selenyl sulfide bridges, is explored in silico. Notably, this analysis provides molecular insight into the role of selenocysteine in methionine sulfoxide reductase selenoenzyme. The activation strain model of chemical reactivity is employed in the studied reactions as an intuitive tool to bridge the computationally predicted effect of the chalcogen on the chalcogenoxide as well as on the chalcogenol.
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Registered trials
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