A DFT Study on the Structural and Antioxidant Properties of Three Flavonols

The structural and antioxidant activity properties of three flavonols kaempferol, galangin and morin have been investigated at density functional level of theory with the aim of verifying experimental findings. The potentialities of antioxidant activity are highly related to their capabilities to sc...

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Bibliographic Details
Published inFood biophysics Vol. 8; no. 2; pp. 90 - 94
Main Authors Rong, Yu Zhi, Wang, Zheng Wu, Zhao, Bo
Format Journal Article
LanguageEnglish
Published Boston Springer US 01.06.2013
Springer Nature B.V
Subjects
Analytical Chemistry
Antioxidants
Biological and Medical Physics
Biophysics
Chemistry
Chemistry and Materials Science
Food Science
Free radicals
Original Article
Flavonols
Bond dissociation enthalpy
Ionization potential
Density functional
Free radicals
Antioxidant
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Summary:The structural and antioxidant activity properties of three flavonols kaempferol, galangin and morin have been investigated at density functional level of theory with the aim of verifying experimental findings. The potentialities of antioxidant activity are highly related to their capabilities to scavenge free radicals. Two potential working mechanisms of the hydrogen-atom transfer and single-electron transfer are reported by which antioxidants can play their role. Two parameters of the O-H bond dissociation enthalpy (BDE) and ionization potential (IP) in the presence of water medium are computed to estimate the antioxidant capacities. Results indicate that the order of antioxidant efficacies predicted theoretically in this work is in agreement with that reported by experimental results of oxygen radical-scavenging capacity (ORAC) assay. This demonstrates the importance of the hydrogen-atom and single-electron transfer mechanisms to explain their capacities to scavenge peroxyl radical.
ISSN:1557-1858
1557-1866
DOI:10.1007/s11483-012-9276-x