A theoretical study on antioxidant activity of ferulic acid and its ester derivatives

作者：Borgohain Romesh; Handique Jyotirekha G^*; Guha Ankur Kanti^*; Pratihar Sanjay

来源：Journal of Theoretical and Computational Chemistry, 2016, 15(4): 1650028.

DOI：10.1142/S0219633616500280

• Antioxidant
• density functional theory
• bond dissociation enthalpy
• vertical ionization potential
• reactivity descriptors
• chelation ability

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 (IPv), 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.

• 出版日期2016-6