Density functional study on the bioactivity of ellagic acid, its derivatives and metabolite

The structural and electronic properties of ellagic acid (EA), its derivatives and metabolites are investigated at the density functional level. Analysis shows that the compounds display estrogenic activity due to the type and number of biophores in their molecular structures. This study explores bond dissociation enthalpy, adiabatic ionization potential, proton dissociation enthalpy, proton affinity, and electron transfer enthalpy in order to understand the antioxidant properties of EA. From the thermodynamic point of view, the transfer mechanism of the hydrogen atom is the most important in free radical scavenging progress. A comparison of BDE values for different types of antioxidants shows that EA and its derivatives can be classified as potent natural antioxidants.