Investigating the scavenging of reactive oxygen species by antioxidants via theoretical and experimental methods

Reactive oxygen (hydroxyl OH, hydroperoxyl OOH) species are highly unstable to be studied experimentally under normal conditions. The present study reports the antioxidant potential of the vitamins namely ascorbic acid, riboflavin and nicotinic acid against these reactive oxygen species (ROS) using the predictive power of Density Functional Theory (DFT) (B3LYP with 6311G basis set) calculations. The order of reactivity of aforementioned vitamins was assessed by determining the bond dissociation enthalpy (BDE) of the OH bond, which is the controlling factor, if hydrogen atom transfer (HAT) mechanism is considered. Transition state calculations were also carried out to determine the reaction barrier for the radical scavenging reaction of vitamins by calculating the forward and the backward activation energies using the same level of theory as mentioned above. The theoretical methodology was first validated by taking a model stable free radical, 2, 2-diphenyl-1, picrylhydrazyl radical (DPPH) and applying the proposed approach followed by the experimental studies using UV-visible spectroscopy and cyclic voltammetry. The close agreement between the theoretical prediction and experimental observations proved the authenticity of theoretical approach.