Comparative Examination of Moclobemide, Tranylcypromine, Phenelzine and Isocarboxazid for Monoamine Oxidase–A Inhibition

The ligand–receptor complex formations between the monoamine oxidase–A (MAO–A) enzyme and its known inhibitors have been examined based on the in silico approach. The conformational structure of each ligand including moclobemide, tranylcypromine, phenelzine and isocarboxazid, has been allowed to relax during Molecular Docking (MD) simulation process. The quantitative binding energy and inhibition constant in addition to the qualitative interacting amino acids and types of interactions indicated that moclobemide and isocarboxazid could be considered for better enzyme inhibition whereas phenelzine could not be proposed for this purpose. Moreover, types of interactions and also number of interacting amino acids showed the favorability of moclobemide and isocarboxazid in comparison with other investigated ligands structures for MAO–A inhibition.