Effect of Methoxy Substituents on the Activation Barriers of the Glutathione Peroxidase-Like Mechanism of an Aromatic Cyclic SeleninateReport as inadecuate




Effect of Methoxy Substituents on the Activation Barriers of the Glutathione Peroxidase-Like Mechanism of an Aromatic Cyclic Seleninate - Download this document for free, or read online. Document in PDF available to download.

Department of Chemistry and Biochemistry, Old Dominion University, Hampton Boulevard, Norfolk, VA 23529, USA





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Academic Editor: Thomas G. Back

Abstract Density functional theory DFT models including explicit water molecules have been used to model the redox scavenging mechanism of aromatic cyclic seleninates. Experimental studies have shown that methoxy substitutions affect the rate of scavenging of reactive oxygen species differently depending upon the position. Activities are enhanced in the para position, unaffected in the meta, and decreased in the ortho. DFT calculations show that the activation barrier for the oxidation of the selenenyl sulfide, a proposed key intermediate, is higher for the ortho methoxy derivative than for other positions, consistent with the low experimental conversion rate. View Full-Text

Keywords: organoselenium compounds; antioxidants; glutathione peroxidase; density functional theory organoselenium compounds; antioxidants; glutathione peroxidase; density functional theory





Author: Craig A. Bayse * and Ashley L. Shoaf

Source: http://mdpi.com/



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