Your browser doesn't support javascript.
loading
Density functional theory investigation on antioxidant activity of five flavonoids from Hebei Xiangju / 中国中药杂志
China Journal of Chinese Materia Medica ; (24): 719-724, 2017.
Artigo em Chinês | WPRIM | ID: wpr-275472
ABSTRACT
Five main flavonoids of Hebei Xiangju were studied using the Density Functional Theory (DFT) B3LYP method with 6-311 G (d) basis set.Their activities were analyzed based on molecular structure,bond dissociation energy (BDE),natural orbital charge distribution (NBO),bond order and the energy gap between HOMO and LUMO. The results showed that the existing of intra molecular hydrogen bond in B ring can improve the antioxidant activity of the flavonoids, at the same time, the hydroxyl groups on the glycosides do not have the activity of eliminating free radicals, but decrease the total molecular antioxidant activity. As a result, the antioxidant ability order of the five flavonoids compounds is luteolin< luteolin-7-O-glucoside< apigenin < acacetin < acacetin-7-O-glucose, which is agreement with the experimental conclusion reported in literature. The results showed that the DFT method can provide theoretical guidance for the selection of natural flavonoid antioxidants.

Texto completo: DisponíveL Índice: WPRIM (Pacífico Ocidental) Idioma: Chinês Revista: China Journal of Chinese Materia Medica Ano de publicação: 2017 Tipo de documento: Artigo

Similares

MEDLINE

...
LILACS

LIS

Texto completo: DisponíveL Índice: WPRIM (Pacífico Ocidental) Idioma: Chinês Revista: China Journal of Chinese Materia Medica Ano de publicação: 2017 Tipo de documento: Artigo