title: Carbohydrates and their free radical scavenging capability: a theoretical study.
abstract: A density functional theory (DFT) study on the free radical (OH(•) and OOH(•)) scavenging properties of some mono- and polysaccharides is presented. Two mechanisms, single electron transfer (SET) and hydrogen atom transfer (HAT), are considered. The former mechanism is studied by making use of the vertical ionization energy and vertical electron affinity of the radicals and carbohydrates. It is confirmed that the SET mechanism is not plausible to occur. With respect to the HAT, not only does the OH(•) radical react preferably with one hydrogen atom bonded to one carbon atom, but also the reaction with a hydrogen atom bonded to an oxygen is possible. Finally, it is suggested that the carbohydrates are not able to directly scavenge OOH(•).
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, C. U. P.O. Box 70-360, Coyoacán, 04510 México, DF México. ehdzmarin@gmail.com
authors.forename: Elizabeth
authors.initials: E
authors.lastname: Hernandez-Marin
authors.forename: Ana
authors.initials: A
authors.lastname: Martínez
mesh_terms: D002241:Carbohydrates / Q000737:chemistry*; D016166:Free Radical Scavengers / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory
chemical_list: D002241:Carbohydrates; D016166:Free Radical Scavengers