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PM6 and DFT study of free radical scavenging activity of morin (CROSBI ID 177203)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Marković, Zoran ; Milenković, Dejan ; Đorović, Jelena ; Dimitrić Marković, Jasmina ; Stepanić, Višnja ; Lučić, Bono ; Amić, Dragan PM6 and DFT study of free radical scavenging activity of morin // Food chemistry, 134 (2012), 4; 1754-1760. doi: 10.1016/j.foodchem.2012.03.124

Podaci o odgovornosti

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

engleski

PM6 and DFT study of free radical scavenging activity of morin

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.

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

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Podaci o izdanju

134 (4)

2012.

1754-1760

objavljeno

0308-8146

1873-7072

10.1016/j.foodchem.2012.03.124

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Kemija

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