title: PM6 and DFT study of free radical scavenging activity of morin.
abstract: Flavonoids have long been recognised 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 favoured 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.
authors: Department of Chemical-Technological Sciences, State University of Novi Pazar, Vuka Karadžića bb, 36300 Novi Pazar, Serbia. zmarkovic@np.ac.rs
authors: Zoran
authors: Z
authors: Marković
authors: Dejan
authors: D
authors: Milenković
authors: Jelena
authors: J
authors: Đorović
authors: Jasmina M
authors: JM
authors: Dimitrić Marković
authors: Višnja
authors: V
authors: Stepanić
authors: Bono
authors: B
authors: Lučić
authors: Dragan
authors: D
authors: Amić
mesh_terms: D005419:Flavonoids / Q000737:chemistry*; D016166:Free Radical Scavengers / Q000737:chemistry*; D013816:Thermodynamics; D047309:Flavones
chemical_list: D005419:Flavonoids; D016166:Free Radical Scavengers; C008548:morin; D047309:Flavones