Parkinson's disease (PD) is a debilitating disease that affects the elderly. With the
availability of treatment it has become possible to maintain good functional mobility for
years, increasing life expectancy of the treated patients. Levodopa is the main form of
pharmacological treatment, and is administered along with dopamine agonists monoamine oxidase B inhibitors
(MAO-B). However, the use of these agonists causes various side effects. MAO-B is an enzyme that
catalyzes the oxidative deamination of neurotransmitters such as dopamine, serotonin, norepinephrine, and
epinephrine. This enzyme is thus an important therapeutic target for the treatment of PD. Consequently, in
this study we computationally designed new inhibitors of MAO-B compounds as future drug candidates for
the treatment of PD. We present three proposals where the changes were made from the compound that had
the best results in activity/docking among the inhibitors found in the BindingDB. The compounds were then
assessed for their physicochemical properties, biological activity and synthetic accessibility. The results suggest
that the three proposals could be promising inhibitors of MAO-B.
Keywords: Levodopa, molecular docking, monoamine oxidase B inhibitors, neurodegenerative disease,
Parkinson’s disease, pharmacophore.
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