Pregled bibliografske jedinice broj: 740977
On the Novel ETE2 and BDE2 Molecular Descriptors of Flavonoid Free Radical Scavenging Potency
On the Novel ETE2 and BDE2 Molecular Descriptors of Flavonoid Free Radical Scavenging Potency // International journal of chemical modeling, 6 (2014), 2-3; 287-299 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 740977 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
On the Novel ETE2 and BDE2 Molecular Descriptors of Flavonoid Free Radical Scavenging Potency
Autori
Amić, Dragan ; Lučić, Bono ; Amić, Ana ; Marković, Zoran
Izvornik
International journal of chemical modeling (1941-3955) 6
(2014), 2-3;
287-299
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
Flavonoid ; Radical scavenging ; QSAR ; bond dissociation enthalpy ; electron transfer enthalpy
Sažetak
Thermodynamic aspects of the first 1H+/1e– (flavonoid flavonoid phenoxyl radical) and the second 1H+/1e (flavonoid phenoxyl radical quinone) free radical scavenging processes of flavonoids were computationally studied for aqueous and lipid media using the newly developed PM7 method. We found that the predictive potency of descriptors related to the energetics of the second 1H+/1e– free radical scavenging processes resulting in quinone formation (electron transfer enthalpy (ETE2) related to electron transfer from flavonoid phenoxide anion radical, and the O–H bond dissociation enthalpy (BDE2) related to H- atom transfer from flavonoid phenoxyl radical) are superior to the currently used indices related to the first 1H+/1e– processes. The ETE2 (in polar medium) and BDE2 (in non-polar medium) effectively discriminate the high active from low active flavonoids and could serve as primary descriptors in development of the antiradical QSAR (quantitative structure-activity relationships) of flavonoids.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
079-0000000-3211 - Odnos strukture i aktivnosti flavonoida (Amić, Dragan, MZOS ) ( CroRIS)
098-1770495-2919 - Razvoj metoda za modeliranje svojstava bioaktivnih molekula i proteina (Lučić, Bono, MZOS ) ( CroRIS)
Ustanove:
Fakultet agrobiotehničkih znanosti Osijek,
Institut "Ruđer Bošković", Zagreb,
Sveučilište u Osijeku - Odjel za biologiju
