QSAR study of aromatic organochalcogens with glutathione peroxidase - like antioxidant activity
Samo za registrovane korisnike
2007
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
antioxidant activity / aromatic organochalcogens / atomic electron density / glutathione peroxidase mimics / molecular orbitalsIzvor:
Quality of Life Research, 2007, 26, 3, 358-367Izdavač:
- Wiley-VCH Verlag GMBH, Weinheim
DOI: 10.1002/qsar.200610013
ISSN: 1611-020X
WoS: 000245374600006
Scopus: 2-s2.0-84962367297
Institucija/grupa
PharmacyTY - JOUR AU - Nikolić, Katarina PY - 2007 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/913 AB - 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 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. PB - Wiley-VCH Verlag GMBH, Weinheim T2 - Quality of Life Research T1 - QSAR study of aromatic organochalcogens with glutathione peroxidase - like antioxidant activity VL - 26 IS - 3 SP - 358 EP - 367 DO - 10.1002/qsar.200610013 ER -
@article{ author = "Nikolić, Katarina", year = "2007", 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 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.", publisher = "Wiley-VCH Verlag GMBH, Weinheim", journal = "Quality of Life Research", title = "QSAR study of aromatic organochalcogens with glutathione peroxidase - like antioxidant activity", volume = "26", number = "3", pages = "358-367", doi = "10.1002/qsar.200610013" }
Nikolić, K.. (2007). QSAR study of aromatic organochalcogens with glutathione peroxidase - like antioxidant activity. in Quality of Life Research Wiley-VCH Verlag GMBH, Weinheim., 26(3), 358-367. https://doi.org/10.1002/qsar.200610013
Nikolić K. QSAR study of aromatic organochalcogens with glutathione peroxidase - like antioxidant activity. in Quality of Life Research. 2007;26(3):358-367. doi:10.1002/qsar.200610013 .
Nikolić, Katarina, "QSAR study of aromatic organochalcogens with glutathione peroxidase - like antioxidant activity" in Quality of Life Research, 26, no. 3 (2007):358-367, https://doi.org/10.1002/qsar.200610013 . .