Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?

Oxidative stress, which is frequently induced by an overproduction of free radicals (FR), poses a high risk to human health. Thus, finding efficient strategies for scavenging FR is a research area of current interest. Among many other aspects, this involves identifying chemical compounds capable of offering antioxidant protection (AOP) and quantifying such protection. This review summarizes different computational approaches that can contribute to gain a deeper knowledge on this subject. Several reaction mechanisms that may contribute to AOP are discussed, as well as some key factors influencing their relative importance including the chemical nature of the reacting FR, the polarity of the environment and the pH in aqueous solution. Kinetics‐based analyses to characterize antioxidants, through their FR scavenging activity, are presented. Trends in such activity, from the data currently available in the literature are provided. Some key aspects, regarding AOP, that still deserves further investigation, are discussed. Different computational approaches that can contribute to gain a deeper knowledge on antioxidant protection, via free radical scavenging activity are reviewed. Key factors influencing the relative importance of competing chemical routes are discussed. Kinetics‐based analyses are presented. Trends in antioxidant activity, from the data currently available in the literature are provided. Some key aspects that still deserves further investigation are discussed.