P. K. Singour

A Molecular docking study on novel Acetamide derivatives as specific Mono amino oxidase (MAO) A inhibitory agents was performed with a set of 40 compounds to analyze their inhibitory action.  For this, compounds were designed on the basis of available literature and used as Ligands for molecular interaction. The structure of molecular target Mono Amino Oxidase A (MAO A) was retrieved from the PDB database (PDB ID 2Z5X). For comparative analysis Clorgyline, a well-known specific MAO A inhibitor was taken as the standard. Computational docking analysis was performed using PyRx, AutoDock Vina option based on scoring functions. Among 40 compounds the top 11 hits were recognized as promising MAO A inhibitors, according to their docking scores and selected for further study of interaction and visualization. Phenyl sulphanyl derivative with chlorobenzyl amino moiety (Code AD31) showed an optimum binding affinity and stable complex with a molecular target MAO A  with the binding energy of -8.3  kcal/mol as compared to the standard (-7.6 kcal/mol). These results indicated that proposed modification in Acetamide derivatives may produce potent and specific MAO A inhibitors to treat depression with lesser side effects.