Application of Molecular Topology to the Prediction of Antioxidant Activity in a Group of Phenolic Compounds

TL;DR

This paper introduces a molecular topology-based mathematical model to predict the antioxidant activity of phenolic compounds, aiding in the identification of potential health-beneficial antioxidants.

Contribution

The study develops a novel topological-mathematical model using molecular branching and charge distribution to evaluate antioxidant potential in phenolic compounds.

Findings

Model effectively predicts antioxidant activity.

Topological features correlate with antioxidant potential.

Method applicable to diverse phenolic structures.

Abstract

The study of compounds with antioxidant capabilities is of great interest to the scientific community, as it has implications in several areas, from Agricultural Sciences to Biological Sciences, including Food Engineering, Medicine and Pharmacy. In applications related to human health, it is known that antioxidant activity can delay or inhibit oxidative damage to cells, reducing damage caused by free radicals, helping in the treatment, or even preventing or postponing the onset of various diseases. Among the compounds that have antioxidant properties, there are several classes of Phenolic Compounds, which include several compounds with different chemical structures. In this work, based on the molecular branching of compounds and their intramolecular charge distributions, and using Molecular Topology, we propose a significant topological-mathematical model to evaluate the potential of candidate compounds to have an antioxidant function.