碳水化合物及其自由基清除能力：理论研究。

Carbohydrates and their free radical scavenging capability: a theoretical study.

机构信息

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.

出版信息

J Phys Chem B. 2012 Aug 16;116(32):9668-75. doi: 10.1021/jp304814r. Epub 2012 Aug 1.

DOI:10.1021/jp304814r

PMID:22853004

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(•).

摘要

本文采用密度泛函理论（DFT）研究了一些单糖和多糖清除自由基（OH(•)和 OOH(•))的性质。考虑了两种机制，即单电子转移（SET）和氢原子转移（HAT）。前一种机制是通过利用自由基和碳水化合物的垂直电离能和垂直电子亲合能来研究的。结果证实，SET 机制不太可能发生。对于 HAT，不仅 OH(•)自由基优先与一个与一个碳原子键合的氢原子反应，而且与一个与氧原子键合的氢原子的反应也是可能的。最后，本文认为碳水化合物不能直接清除 OOH(•)。