title: Dopamine release and molecular modeling study of some coumarin derivatives.
abstract: 4-aryl-2-amino-6-(4-hydroxy-2-oxo-2H-chromen-3-yl)-pyridin-3-carbonitrile (1), 4-aryl-2-oxo-6-(4-hydroxy-2-oxo-2H-chromen-3-yl)-pyridin-3-carbonitriles (2a-2c), 3-(6-aryl-1,2,5,6- tetrahydro-2-thioxopyrimidin-4-yl)-4-hydroxy-2H-chromen-2-one (3a, 3b) and pyrazol-3-yl-4-hydroxycoumarin derivatives (4a-4c, 5, 6a, 6b, 7a, 7b, and 8a-8c) were prepared in order to measure their % change dopamine release in comparison to amphetamine as reference, using PC-12 cells in different concentrations. In addition, the molecular modeling study of the compounds into 3BHH receptor was also demonstrated. The calculated inhibition constant (k(i)) implemented in the AutoDock program revealed identical correlation with the experimental results to that obtained binding free energy (ΔG(b)) as both parameters revealed reasonable correlation coefficients (R(2)) being 0.51 involving 10 compounds; (1, 2b, 2c, 3a, 3b, 4a, 4b, 6a, and 8c).
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: Timothy J
authors.initials: TJ
authors.lastname: Maher
authors.forename: Rasha Z
authors.initials: RZ
authors.lastname: Batran
mesh_terms: D015110:4-Hydroxycoumarins / Q000819:agonists* / Q000737:chemistry*; D000818:Animals; D004298:Dopamine / Q000378:metabolism*; D004734:Energy Metabolism; D006801:Humans; D008956:Models, Chemical; D008958:Models, Molecular; D009474:Neurons / Q000187:drug effects / Q000378:metabolism; D016716:PC12 Cells; D051381:Rats; D013237:Stereoisomerism
chemical_list: D015110:4-Hydroxycoumarins; D004298:Dopamine