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Title: A three dimensional receptor model of the dopamine D2 receptor from computer graphic analyses of D2 agonists.
Austin Authors: Manallack, D T;Beart, P M
Affiliation: University of Melbourne, Austin Hospital, Heidelberg, Victoria Australia
Issue Date: 1-Jun-1988
Publication information: The Journal of Pharmacy and Pharmacology; 40(6): 422-8
Abstract: Four potent D2 agonists were employed to define a primary pharmacophore for the D2 receptor. Hypothetical receptor points, representing interaction points on a receptor were built on to each molecule. These points and the nitrogen atom were averaged to give the coordinates (A) of the primary pharmacophore: R1 (0.00, 3.50, 0.00), R2 (0.00, -3.50, 0.00), R3 (5.79, 2.06, 0.00), and nitrogen (5.13, -0.63, 0.37). Eight structural classes of D2 agonists were then superimposed on to the primary pharmacophore to aid in the location of secondary binding sites. The secondary sites include two lipophilic clefts, an area of steric bulk, a region to hydrogen bond 'meta' hydroxy groups and a 'critical region' accepting methoxy and halogen substituents but not hydroxy substituents. The model has the potential to design and predict activity of novel D2 agonist compounds.
Gov't Doc #: 2901474
Journal: The Journal of pharmacy and pharmacology
Type: Journal Article
Subjects: Chemistry, Physical
Computer Graphics
Models, Biological
Physicochemical Phenomena
Receptors, Dopamine.drug effects.metabolism
X-Ray Diffraction
Appears in Collections:Journal articles

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