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• W2096878633 endingPage "8985" @default.
• W2096878633 startingPage "8979" @default.
• W2096878633 abstract "Theoretical calculations have been performed on three model reactions representing the reduction of hydrogen peroxide by ebselen, ebselen selenol, and ebselen diselenide. The reaction surfaces have been investigated at the B3PW91/6-311G(2df,p) level, and single-point energies were calculated using the 6-311++G(3df,3pd) basis set. Solvent effects were included implicitly with the conductor-like polarizable continuum model and in one case with explicit inclusion of three water molecules. Mechanistic information is gained from investigating the critical points using the quantum theory of atoms in molecules. The barriers for the reduction of hydrogen peroxide with the ebselen, ebselen selenol, and ebselen diselenide models are 56.7, 53.4, and 35.3 kcal/mol, respectively, suggesting that ebselen diselenide may be the most active antioxidant in the ebselen GPx redox pathway. Results are also compared to that of the sulfur analogues of the model compounds." @default.
• W2096878633 created "2016-06-24" @default.
• W2096878633 creator A5006784008 @default.
• W2096878633 creator A5061295554 @default.
• W2096878633 date "2006-06-17" @default.
• W2096878633 modified "2023-09-23" @default.
• W2096878633 title "Modeling the Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics" @default.
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• W2096878633 doi "https://doi.org/10.1021/jp0615196" @default.
• W2096878633 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16836462" @default.
• W2096878633 hasPublicationYear "2006" @default.
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