Abstract
Background: This is an exciting period for research on monoamine oxidase and its effects on central nervous system. As the current hitting-one-target, therapeutic strategy has become quite inefficient for the treatment of various neurological disorders
Objective: The objective of this review is to identify and critically discuss the computational development of multi-target natural and related ligand-MAO protein docking approaches in the study of monoamine oxidase (MAO) enzymes.
Discussion: Computational development of the new compounds from natural and related synthetic origin, active as MAO inhibitors (MAOIs) was discussed in some detail. The docking studies related to the alkaloids and their various categories secondary metabolites from plants like alkaloids, flavonoids and xanthones class of compounds specially caffeine, β-carboline, naphthoquinone, morpholine, piperine, amphetamine and furthermore curcumin, eugenol, trans-Farnesol and many other extracted plant constituents with their docking studies were discussed in detail.
Conclusion: It is apparent that, by this computational docking approach, more selective, reversible and potent molecules could be proposed as MAO inhibitors by precise modifications on the basic scaffold.
Keywords: Docking calculations, monoamine oxidase, MAO binding site, monoamine oxidase inhibitors, natural inhibitors.
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Current Computer-Aided Drug Design
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