Ligands were sketched using ChemDraw Professional V15.0 program. X-ray crystal structure of MAO-B bound with selective inhibitor selegiline (PDB code: 2BYB) with a 2.2-Å resolution was taken from the PDB. The protein and ligands were prepared using Protein Prepare Wizard and LigPrep module implement in Maestro (Schrödinger LLC, NY, USA), respectively. The protein was fixed by adding missing side chain and neutralized at pH 7.4. Water was removed with less than one hydrogen bond to non-waters, and only hydrogens were minimized with an OPLS_2005 force field. Ligands were protonated at neutral pH using Epik and energetically minimized with an OPLS_2005 force field. The docking study (37, 38) was performed using Glide with the standard precision scoring function. Figures were rendered with pymol program (www.pymol.org).

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