Selenium rather than sulfur… or tellurium? The role of the chalcogen in the oxidation mechanism of the active site of glutathione peroxidase (GPx) is elucidated in silico by combining classic and DFT methods. A different oxidation mechanism is found in the case of tellurocysteine (Tec)-GPx, and activation strain analysis supports a higher efficiency, that is, lower activation energy, in the presence of Se rather than S. Sec=selenocysteine.
Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Site
BORTOLI, MARCO;TORSELLO, MAURO;ORIAN, LAURA
2017
Abstract
Selenium rather than sulfur… or tellurium? The role of the chalcogen in the oxidation mechanism of the active site of glutathione peroxidase (GPx) is elucidated in silico by combining classic and DFT methods. A different oxidation mechanism is found in the case of tellurocysteine (Tec)-GPx, and activation strain analysis supports a higher efficiency, that is, lower activation energy, in the presence of Se rather than S. Sec=selenocysteine.File in questo prodotto:
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