The discovery of monoamine oxidase inhibitors: virtual screening and in vitro inhibition potencies.

ABSTRACT: The monoamine oxidase (MAO) enzymes are mitochondrial flavoenzymes that catalyse the oxidative deamination of neurotransmitter amines such as serotonin, norepinephrine and dopamine. Inhibitors of the MAOs are well-known antidepressant and antiparkinsonian agents, and act by reducing MAO-mediated metabolism of neurotransmitters in the brain. The present study attempted to identify compounds that inhibit the MAOs by virtual screening of existing drugs listed in the DrugBank using the Discovery Studio life science software. To identify the combinations of docking and scoring functions that most accurately identify known MAO inhibitors, the enrichment factor (EF^10%) and area under the receiver operating characteristic curve (ROC-AUC) were evaluated. As a third validation metric, lig

SUBMITTER: Shaw M 

PROVIDER: S-EPMC12860832 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature