Design of new reversible and selective inhibitors of monoamine oxidase A and a comparison with drugs already approved

Bulletin of the National Research Centre

Table 2 Molecular docking results of the main commercial drugs used to inhibit MAO-A

Drug	MAO-A	MAO-B	Activity
Tranylcypromine	− 6.49 ± 0.05	− 6.77 ± 0.099	Irreversible MAO-A + MAO-B
Phenelzine	− 6.68 ± 0.05	− 6.31 ± 0.052	Irreversible MAO-A + MAO-B
Pargyline	− 6.10 ± 0.05	− 6.81 ± 0.298	Irreversible MAO-A and MAO-B
Moclobemide	− 8.87 ± 0.05	− 8.15 ± 0.046	Reversible highly MAO-A selective
M30	− 7.85 ± 0.05	− 7.63 ± 0.187	MAO-A and MAO-B relative brain selectivity
Clorgiline	− 7.24 ± 0.05	− 7.02 ± 0.155	Irreversible highly MAO-A selective

Assays were performed using Autodock VINA software, 100 independent assays. Values represent mean ± standard deviation of the energy of affinity (Kcal/mol)