Sat, 16 Dec 2017

Docking study of Novel Acetamide Derivatives as Specific MAO A Inhibitors

Ashish Pathak*1, P. K. Singour2, Panchanan Gouda3, Amit Kumar srivastava4 Sunil Kumar1, Anubha Pathak5

1. Computational & Synthetic Chemistry department, Ravishankar college of Pharmacy, Bhopal (M.P.)

2. Computational & Synthetic Chemistry Division, Department of Pharmaceutical Chemistry, VNS institute of Pharmacy, Bhopal (M.P.)

3. Department of Chemistry, Khallikote Autonomous College, Berhampur-760001, Odisha, India

4. Department of Pharmacology, Sapience Bio-analytical Research Lab, Bhopal- 462021, Madhya Pradesh, India

5. Department of computer science, UIT, R.G.P.V. Bhopal


ABSTRACT

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.

Keywords: Docking, Mono Amino Oxidase, Acetamide derivatives, MAO A inhibitors, PyRx, AD31.


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