Computational studies on the molecular basis of the free radical scavenging mechanism of different antioxidants

Abstract

In this physico-chemical study, radical scavenging mechanisms of various antioxidants and reactive oxygen species have been looked in detail via computational methods by analyzing electronic, conformational and geometric features of molecules of interest such as different enzymatic and non-enzymatic antioxidants that signify their role as radical scavengers, their usefulness and to determine their role as effective protectors from free radicals. This quantum chemical study provide more profound insights into the mechanism of the reaction between different antioxidants contributing to their key role of radical scavenging activity, provide useful information on the structure activity relationship between them and contribute in gaining better insights on the chemical process of its protection at the molecular level. Information regarding the antioxidant potentials are valuable since they play a significant role in the human defence mechanism against oxidative stress finding their application in drug discovery area. newline