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dc.creatorNikolić, Katarina
dc.date.accessioned2019-09-02T11:09:18Z
dc.date.available2019-09-02T11:09:18Z
dc.date.issued2007
dc.identifier.issn1611-020X
dc.identifier.urihttp://farfar.pharmacy.bg.ac.rs/handle/123456789/913
dc.description.abstractThe 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 mainly 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.en
dc.publisherWiley-VCH Verlag GMBH, Weinheim
dc.rightsrestrictedAccess
dc.sourceQuality of Life Research
dc.subjectantioxidant activityen
dc.subjectaromatic organochalcogensen
dc.subjectatomic electron densityen
dc.subjectglutathione peroxidase mimicsen
dc.subjectmolecular orbitalsen
dc.titleQSAR study of aromatic organochalcogens with glutathione peroxidase - like antioxidant activityen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractНиколић, Катарина;
dc.citation.volume26
dc.citation.issue3
dc.citation.spage358
dc.citation.epage367
dc.citation.other26(3): 358-367
dc.citation.rankM21
dc.identifier.wos000245374600006
dc.identifier.doi10.1002/qsar.200610013
dc.identifier.scopus2-s2.0-84962367297
dc.identifier.rcubconv_1839
dc.type.versionpublishedVersion


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