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