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.
Chemical compounds with antioxidant behavior are recognized as efficient protectors against the harmful effects of reactive oxygen species (ROS) and other chemicals overproduced due to oxidative stress (OS). Sesamol has...
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