4, 5-Dihydro-1H-Pyrazol-1-YL Derivatives as MAO-A Inhibitors with Antidepressant Profile: Insilico Design and Docking

Abstract

Mono Amine Oxidase-A will be a key controller for typical brain activity. It is a flavoenzyme which debases amines, for example, dopamine, norepinephrine, and serotonin, by means of oxidative deamination. Main focal point of the existent research work is to design, docking and biological screening of novel Pyrazole derivatives on MAO-A as Antidepressants. In our present study we used software’s like ACD chemsketch and biological data bases like Protein Data Bank (PDB). ACD/Chem sketch (v 14.00) to draw molecules, reactions and schematic diagrams, calculate chemical properties and design professional reports and presentation. Also it can produce SMILES notations to structure. Open babel converts SMILES to PDB file for docking. Receptors like 2z5x, 2z5y, 2bxs 6fvz, 2bxr are downloaded from the Protein Data Bank (PDB). Docking studies were performed on docking Server. In order to explore their binding mode and selectivity behavior, molecular docking in the active site of MAO-A was carried out for these derivatives. Analysis of the docked poses of the compounds showed that they adopt similar conformations to the highly selective MAO-A inhibitor. The docking pose of compound with 2BXR was confirmed by molecular dynamics. By all these in silico data, it can be confirmed that all the designed compounds are having drug like nature and suitable as drug candidates and extremely promising which on further assessments may provoke medicine particles against Monoamine oxidase A. Especially, C, N can be considered as potent and can be used to treat depression and anxiety.