Abstract
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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