We analyze the antioxidant property of four phenolic compounds i.e., gallic acid, methyl gallate, ethyl gallate, and 4, 5-dihydroxy 3-methoxy benzoic acid through the determination of bond dissociation enthalpy (BDE), vertical ionization potential ( IP v) in gas phase as well as in six different solvent medium. The theoretical trends of these phenolic compounds, based on BDE and IP, is compared with the scavenging activity towards HOCl . In addition, we compute and analyze the values of the density-based reactivity descriptors such as chemical potential, hardness, electrophilicity, and local softness.
Phenolic compounds play a very crucial role as antioxidant that can prevent various diseases caused by free radicals in human body. Although, lots of natural phenolic compounds having antioxidant activity are available nowadays, the modeling of compounds with naturally available phenolics as building blocks is very important in order to get enhanced antioxidant activity. In this study, Ferulic acid (FA), one natural phenolic acid present in coffee, apples, orange, etc., is taken as building block and its ester derivatives with different alkyl groups are subjected to measure the antioxidant activity by using density functional theory (DFT). Various parameters like bond dissociation enthalpy (BDE), vertical ionization potential (IP[Formula: see text]), reactivity descriptors, metal chelation ability, etc. are used to measure the antioxidant activity. All the parameters suggest that the ester derivatives are superior antioxidants to the parent FA. Since FA has been reported to be present as esters in many herbs and plants, hence our study provides a route to study the structure activity relationship of this class of natural phenolics with antioxidant activity.
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