Tuning the activity of glutathione peroxidase mimics through intramolecular Se···N,O interactions: a DFT study incorporating solvent-assisted proton exchange (SAPE).

@article{Bayse2011TuningTA,
  title={Tuning the activity of glutathione peroxidase mimics through intramolecular Se···N,O interactions: a DFT study incorporating solvent-assisted proton exchange (SAPE).},
  author={Craig A. Bayse and Andrea Pavlou},
  journal={Organic \& biomolecular chemistry},
  year={2011},
  volume={9 23},
  pages={
          8006-15
        }
}
Diaryl diselenide mimics of the antioxidant selenoprotein glutathione peroxidase (GPx) often incorporate intramolecular Se···N,O interactions to enhance their GPx-like activity. Although the strength of the interaction is defined by the Lewis basicity of the donating group and the strength of the Se-X bond, there is not a clear relationship between the interaction and the GPx-like activity. Density-functional theory and natural bond orbital (NBO) calculations are used to show the range of Se… Expand
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