[Computational study on antioxidation mechanism of catechins].
All C-H and O-H bond dissociation enthalpies (BDE's) in catechins, (-)-epigallocatechin) were calculated by semi-empirical molecular orbital calculation using the SPARTAN program. The BDE's of benzyl hydrogens (C-2 position in catechins) were found to be quite low. This suggests that abstraction of benzyl hydrogen is crucial step for antioxidative activity. This is corroborated by the reported results of LC/MS and spectrophotometric analysis of reaction intermediates from catechins treated with AAPH.
Kurihara
M
M
masaaki@nihs.go.jp
Kondo
K
K
Fukuhara
K
K
Toyoda
M
M
Miyata
N
N
D000975:Antioxidants; D002392:Catechin / Q000031:analogs & derivatives; D005419:Flavonoids; D016166:Free Radical Scavengers; D006860:Hydrogen Bonding; D008433:Mathematics
D000975:Antioxidants; D005419:Flavonoids; D016166:Free Radical Scavengers; D002392:Catechin; C057580:gallocatechol