Molecular docking of substituted pyrazolone analogs targeting MAO-B as therapeutic site for Parkinson: an in-silico study

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Parkinson’s disease is considered as common age-related progressive neuronal disorder characterized by motor, sensory, and cognitive dysfunction. Current medication for PD offers only symptomatic relief but no cure. Although it is considered that these medicines can produce acute or chronic side effects, and becomes less effective over a time. Owing to this concerns, the discovery of novel molecule is of considerable interest. Depletion of dopamine is one of the major cause of PD which is regulated by Monoamines. In this regards monoamine oxidase (MAO-B) inhibitors are of great interest to combat PD. Among several known molecules Pyrazolone has been evident for the MAO-B inhibitory potential. Therefore, in the present study MAO-B is selected as a key target to examine the interaction of Pyrazolone derivatives with crystal structure of MAO-B. For this purpose, Molecular docking, Quick prop module, and Mechanics/generalized born surface area (MM-GBSA) parameters are analyzed, to evaluate Molecular interaction, Pharmacokinetic parameters, and Binding energy. Further results show that compounds attached with chloride and nitrogen group have better binding efficiency, therefore they can be selected as a promising drug candidate for the treatment of PD.

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