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arXiv · 2211.14373

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

Jaime Barros Silva Filho·Fernando de Souza Bastos·Diogo da Silva Machado·Maria Luiza Ferreira Delfim
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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.

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Jaime Barros Silva Filho, Fernando de Souza Bastos, Diogo da Silva Machado, Maria Luiza Ferreira Delfim. 2022-11-25. Application of Molecular Topology to the Prediction of Antioxidant Activity in a Group of Phenolic Compounds. https://arxiv.org/abs/2211.14373

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