In silico study to identify new monoamine oxidase type a (MAO-A) selective inhibitors from natural source by virtual screening and molecular dynamics simulation

•An in silico detailed study was performed on a database of natural compounds to propose new and novel reversible inhibitors of MAO-A.•A virtual screening is performed through molecular docking and dynamics simulation approach.•About 20 novel potent compounds were successfully shortlisted by implementing molecular docking studies, certain pharmacological, physiological and ADMET properties criteria.•About six compounds were predicted with a potential to cross BBB and target MAO-A.•MD simulations were performed to evaluate the stability and dynamics behavior of the compounds with MAO-A complex for about 50 ns.