Naslov
PM6 and DFT study of free radical scavenging activity of morin

Autori
Marković, Zoran ; Milenković, Dejan ; Đorović, Jelena ; Dimitrić Marković, Jasmina ; Stepanić, Višnja ; Lučić, Bono ; Amić, Dragan

Izvornik
Food chemistry (0308-8146) 134 (2012), 4; 1754-1760

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
morin ; flavonoids ; radical scavenging ; BDE ; HAT ; PA ; SPLET

Sažetak
Flavonoids have long been recognized for their general health-promoting properties, of which their antioxidant activity may play an important role. In this work we have studied the properties of flavonoid morin using semiempirical and density functional theory (DFT) methods in order to validate the application of the recently developed Parametric Method 6 (PM6). Reaction enthalpies related to mechanisms of free radical scavenging by flavonoid morin were calculated by DFT and PM6 methods in gas-phase, water, DMSO and benzene. It has been shown that fast semiempirical PM6 method can mimic results obtained by means of more accurate time consuming DFT calculations. Thermodynamically favored mechanism depends on reaction medium: SPLET (sequential proton loss electron transfer) is preferred in water and DMSO, and HAT (hydrogen atom transfer) is predominant in gas-phase. In benzene these two mechanisms are competitive.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA