title: Monoamine oxidase A and B inhibiting effect and molecular modeling of some synthesized coumarin derivatives.
abstract: New series of bioactive 7-oxycoumarin derivatives were synthesized and tested for their in vitro and in vivo monoamine oxidase (MAO) A and B inhibitory effect. In vitro studies revealed exceptionally potent and selective MAO-A inhibitors with K(i) values on a picomolar range. The acetohydrazide (3b) and the dioxopyrrolidine derivative (7b) showed the most potent in vitro and in vivo MAO inhibition activity. Moreover, molecular modeling study of the synthesized compounds into MAO-A (PDB: 2Z5X) and MAO-B (PDB: 2XFN) binding sites exhibited direct correlation between AutoDock binding affinity and% inhibition MAO-A (pM) and MAO-B (μM). In addition, the results of in vivo MAO inhibiting properties (ED(50)) of the tested compounds revealed better direct correlation.
authors.affiliation: Chemistry of Natural Products Dept., National Research Centre, Dokki, Egypt. ommryan@yahoo.com
authors.forename: Omaima M
authors.initials: OM
authors.lastname: Abdelhafez
authors.forename: Kamelia M
authors.initials: KM
authors.lastname: Amin
authors.forename: Hamed I
authors.initials: HI
authors.lastname: Ali
authors.forename: Mohamed M
authors.initials: MM
authors.lastname: Abdalla
authors.forename: Rasha Z
authors.initials: RZ
authors.lastname: Batran
mesh_terms: D003374:Coumarins / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D008995:Monoamine Oxidase / Q000187:drug effects*; D008996:Monoamine Oxidase Inhibitors / Q000494:pharmacology*
chemical_list: D003374:Coumarins; D008996:Monoamine Oxidase Inhibitors; C030123:coumarin; D008995:Monoamine Oxidase