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- W3016514753 abstract "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, −NH2, −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." @default.
- W3016514753 created "2020-04-24" @default.
- W3016514753 creator A5004634985 @default.
- W3016514753 creator A5053156610 @default.
- W3016514753 creator A5065049125 @default.
- W3016514753 date "2020-04-13" @default.
- W3016514753 modified "2023-10-18" @default.
- W3016514753 title "Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants" @default.
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- W3016514753 doi "https://doi.org/10.1021/acsomega.0c00898" @default.
- W3016514753 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7191856" @default.
- W3016514753 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32363309" @default.
- W3016514753 hasPublicationYear "2020" @default.
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