Quantitative structure-activity relationship analysis of phenolic antioxidants

In this report, the quantitative structure-activity relationship (QSAR) analyses of substituted phenols, vitamin E derivatives and flavonoids are presented. Two models have been derived using calculated parameters such as the heat of formation (H f), the energy of the lowest unoccupied molecular orb...

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Bibliographic Details
Published in:Free radical biology & medicine 1999-02, Vol.26 (3), p.285-294
Main Authors: Lien, Eric J., Ren, Shijun, Bui, Huynh-Hoa, Wang, Rubin
Format: Article
Language:English
Subjects:
Antioxidants
Antioxidants - chemistry
Antioxidants - pharmacology
Chemical Phenomena
Chemistry, Physical
E homo
E lumo
Flavonoids
Free radical
Heat of formation
Linear Models
Logistic Models
One-electron redox potential
Oxidation-Reduction
Phenols
Phenols - chemistry
Phenols - pharmacology
Quantitative structure-activity relationship (QSAR)
Structure-Activity Relationship
TEAC
Vitamin E - chemistry
Vitamin E - pharmacology
Vitamin E derivatives
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Summary:In this report, the quantitative structure-activity relationship (QSAR) analyses of substituted phenols, vitamin E derivatives and flavonoids are presented. Two models have been derived using calculated parameters such as the heat of formation (H f), the energy of the lowest unoccupied molecular orbital of radicals (E lumo-r), the energy of the highest occupied molecular orbital of the parent compounds (E homo) and the number of hydroxyl groups (OH). These models can be used to estimate the redox potentials or antioxidant activities of new substituted phenolic compounds or vitamin E derivatives. The Trolox equivalent antioxidant capacities (TEACs) of 42 different flavonoids are found to be mainly governed by the number and location of hydroxyl groups on the flavonoid ring system.
ISSN:0891-5849
1873-4596
DOI:10.1016/S0891-5849(98)00190-7