Computationally Designed Sesamol Derivatives Proposed as Potent Antioxidants
Por:
Castro-Gonzalez, Laura M., Raul Alvarez-Idaboy, Juan, Galano, Annia
Publicada:
28 abr 2020
Resumen:
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.
Filiaciones:
Castro-Gonzalez, Laura M.:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Fis & Quim Teor, Mexico City 04510, DF, Mexico
Raul Alvarez-Idaboy, Juan:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Fis & Quim Teor, Mexico City 04510, DF, Mexico
Galano, Annia:
Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Mexico City 09340, DF, Mexico
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