论文标题
分子拓扑在一组酚类化合物中的抗氧化活性预测中的应用
Application of Molecular Topology to the Prediction of Antioxidant Activity in a Group of Phenolic Compounds
论文作者
论文摘要
对具有抗氧化能力的化合物的研究对科学界引起了极大的兴趣，因为它在几个领域都具有影响，从农业科学到生物科学，包括食品工程，医学和药房。在与人类健康相关的应用中，众所周知，抗氧化活性会延迟或抑制细胞的氧化损害，减少自由基造成的损害，帮助治疗，甚至预防或推迟推迟各种疾病的发作。在具有抗氧化特性的化合物中，有几类酚类化合物，其中包括具有不同化学结构的几种化合物。在这项工作中，基于化合物的分子分支及其分子内电荷分布，并使用分子拓扑结构，我们提出了一个重要的拓扑数学模型来评估候选化合物具有抗氧化功能的潜力。
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.
