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首页> 外文期刊>ACS Omega >Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants
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Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants

机译：计算设计的SESAMOL衍生物，提出为有效的抗氧化剂

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Oxidative stress has been recognized to play an important role in several diseases, such as Parkinson’s and Alzheimer’s disease, which justifies the beneficial effects of antioxidants in ameliorating the deleterious effects of these health disorders. Sesamol, in particular, has been investigated for the treatment of several conditions because of its antioxidant properties. This article reports a rational computational design of new sesamol derivatives. They were constructed by adding four functional groups (?OH, ?NH_(2), ?COOH, and ?SH) in three different positions of the sesamol molecular framework. A total of 50 derivatives between mono-, di-, and trisubstituted compounds were obtained. All the derivatives were evaluated and compared with a reference set of commercial neuroprotective drugs. The estimated properties are absorption, distribution, metabolism, excretion, toxicity, and synthetic accessibility. Selection and elimination scores were used to choose a first set of promising candidates. Acid-based properties and reactivity indexes were then estimated using the density functional theory. Four sesamol derivatives were finally selected, which are hypothesized to be potent antioxidants, even better than sesamol and Trolox for that purpose.
机译：已经认识到氧化应激在几种疾病中起重要作用，例如帕金森和阿尔茨海默病，这证明了抗氧化剂在改善这些健康障碍的有害影响方面的有益作用。特别是Sesamol，已经研究了由于其抗氧化特性而治疗几种条件。本文报告了新的芝麻酚衍生品的合理计算设计。通过在辛醇分子框架的三种不同位置中加入四个官能团（oh，oh，Δnh_（2），αcoOH和βhn）来构建它们。获得单，二 - 和三取代化合物之间的50个衍生物。评估所有衍生物，并与商业神经保护药物的参考组进行比较。估计的性质是吸收，分布，代谢，排泄，毒性和合成可用性。选择和消除分数用于选择第一组有前途的候选人。然后使用密度泛函理论估计基于酸性的性能和反应性指标。最终选择四种SESAMOL衍生物，其假设为有效的抗氧化剂，甚至比辛莫莫尔和TroLox为此目的。

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