Molecular modeling of bioactive selenium compounds

Article type: Research Article

Authors: Bayse, Craig A. | Antony, Sonia

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

Note: [] Corresponding author. E-mail: cbayse@odu.edu

Abstract: Ab initio and density-functional theory (DFT) modeling have proven to be important tools in the determination of the properties and reactivity of selenium with respect to biological activity. In this review, we address recent applications of quantum chemistry in three areas of interest to selenium chemistry: theoretical 77Se chemical shifts, analysis of Se···N,O interactions important to redox chemistry and mechanistic determinations for selenoenzymes and small selenium molecules. High-performance computing and DFT have allowed for large-scale calculations of both the enzyme active site and solution-phase reactivity. The latter development is important for understanding the complex mechanisms of small molecule GPx mimics. Application of solvent-assisted proton exchange to the redox scavenging mechanism of PhSeH by our research group is highlighted.

Keywords: DFT, glutathione peroxidase, microsolvation, 77Se NMR, GIAO, non-bonded interactions

DOI: 10.1080/10241220801994700

Journal: Main Group Chemistry, vol. 6, no. 3, 4, pp. 185-200, 2007