DFT Studies on the Antioxidant Activity of Naringenin and Its Derivatives: Effects of the Substituents at C3.

ABSTRACT: The radical scavenging activity of a flavonoid is largely influenced by its structure. The effects of the substituents at C3 position on the antioxidant activity of naringenin were carried out using the density functional theory (DFT) method. The reaction enthalpies related with the three well-established mechanisms were analyzed. Excellent correlations were found between the reaction enthalpies and Hammett sigma constants. Equations obtained from the linear regression can be helpful in the selection of suitable candidates for the synthesis of novel naringenin derivatives with enhanced antioxidant properties. In the gas and benzene phases, the antioxidant activity of naringenin was enhanced by the electron-donating substituents via weakening the bond dissociation enthalpy (BDE). In the wat

SUBMITTER: Zheng YZ 

PROVIDER: S-EPMC6470621 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature