The number of papers dealing with the structure-based drug design is continuously growing, which demonstrates
the importance of such tools in medicinal chemistry. In the current paper, the published literature concerning the
use of the ligand-protein docking methodologies in the study of the monoamine oxidase (MAO) enzymes was reviewed.
Ten years of studies aimed at developing new compounds active as MAO inhibitors (MAOIs) were covered. The literature
regarding thiazole, caffeine, pyrazole, chromone, indeno-pyridazin, β-carboline, indole, coumarin, anilide and amphetamine
derivatives, was discussed in some detail. It is apparent that, through this computational approach, more selective
and potent molecules can be proposed as inhibitors by applying precise modifications on the basic scaffold.
Keywords: Docking calculations, structure based drug design, monoamine oxidase, MAO binding site, monoamine oxidase
inhibitors, structural water molecules, X-ray structure
Rights & PermissionsPrintExport