Abstract:
Quercetin, naringenin, and kaempferol are three compounds that are found in fruits that are generally rich in antioxidants. All three compounds have similar structures but have been found to have a wide range of effectiveness as potential antioxidants. In this study all three of these compounds were analyzed employing density functional quantum calculations in an attempt to elucidate relationships between chemical structure and physiological activity. In these calculations the thermodynamic energies of the various reactants (potential antioxidant plus the hydroperoxy free radical species), the corresponding products of hydrogen abstraction by the hydroperoxy free radical and each of the identified compounds and the respective changes in energy were determined. Thermodynamic calculations revealed that quercetin to have the best effectiveness in reacting with hydroperoxy free radical, while kaempferol was the least favorable for hydrogen abstraction by the same free radical species. The rationale for this observation appears to be a combination of the position of the fused ring structure plus resonance/inductive stabilization by neighboring groups on the single ring of the antioxidant substrate compound containing the likely reactive site.
Team Members
Matthew Schlessman | (Timonthy Laher) | Gannon University
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