DFT study of free radical scavenging activity of flavonoid morin
2012
Marković, Z., State University of Novi Pazar (Serbia) | Milenković, D., Bioengineering Research and Devepoment Center, Kragujevac (Serbia) | Đorović, J., Bioengineering Research and Devepoment Center, Kragujevac (Serbia) | Dimitrić-Marković, J.M., Faculty of Physical Chemistry, Belgrade (Serbia) | Stepanović, V., Ruđer Bošković Institute, Zagreb (Croatia). Division of Molecular Medicine, Laboratory for Epigenomics | Lučić, B., Ruđer Bošković Institute, Zagreb (Croatia). NMR Center | Amić, D., Faculty of Agriculture, Osijek (Croatia)
Reaction enthalpies related to mechanisms of free radical scavenging by flavonoid morin were calculated by DFT method in gas-phase, water, DMSO and benzene. 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.
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