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QSAR study of aromatic organochalcogens with glutathione peroxidase - like antioxidant activity

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2007
Authors
Nikolić, Katarina
Article (Published version)
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Abstract
The molecular orbital energies and atomic Electron Densities (ED) of compounds that mimic the action of Glutathione Peroxidase (GPx), such as derivatives of alpha-(phenylselenenyl) keton (Ph-Se-R-1) and aromatic organochalcogens [Y-Ph-(X)(1-2)-Ph-Y], were calculated by ab initio Hartree-Fock/3-21G (d)(gas) basis set. Single and multiple linear regression models for two types of aromatic chalcogens were obtained with R-2 > 0.75 and q(pre)(2) > 0.63. For the a-(phenylselenenyl) keton and derivatives that react with Glutathione (GSH) via mixed selenenyl-sulfide compounds (R-Se-S-G), a high correlation was obtained between the calculated LUMO (Ph-Se-R-1) energies and experimentally measured GPx like antioxidant activities. Thus, it is recommended to use the LUMO (Ph-Se-R-1) energies of novel derivatives (Ph-Se-R-1) of alpha-(phenylselenenyl) keton in the prediction of GPx like catalytic antioxidant activities. For the aromatic organochalcogens [Y-Ph-(X)(1-2)-Ph-Y] that react with GSH mainl...y via chalcogen-oxide intermediates, the Electrochemical Oxidation Potential (Epa) values on the glassy carbon electrode in aqueous media, the HOMO [Y-Ph-(X)(1-2)-Ph-Y] energies, and the ED on chalcogens [ED(X)] were selected as good predictors of GPx like catalytic antioxidant activities.

Keywords:
antioxidant activity / aromatic organochalcogens / atomic electron density / glutathione peroxidase mimics / molecular orbitals
Source:
Quality of Life Research, 2007, 26, 3, 358-367
Publisher:
  • Wiley-VCH Verlag GMBH, Weinheim

DOI: 10.1002/qsar.200610013

ISSN: 1611-020X

WoS: 000245374600006

Scopus: 2-s2.0-84962367297
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URI
http://farfar.pharmacy.bg.ac.rs/handle/123456789/913
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Institution
Pharmacy

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