title: Molecular modelling studies on the digitalis binding site of the Na+/K(+)-ATPase.
abstract: Using molecular modelling methods, several digitalis-unlike compounds such as chlormadinol acetate and cassaine, which bind to the digitalis receptor and inhibit the Na+/K(+)-ATPase were compared with cardenolides as a standard. The interaction energies of this group of compounds with various probes such as a methyl group or a NH-amid group were calculated using GRID and compared using GRAD. A pharmacophore model was derived, which describes all corresponding inotropic substrates. On this basis and including experimental knowledge on the Na+/K(+)-ATPase a receptor model was developed.
authors.affiliation: Institut für Pharmazie der Freien Universität Berlin.
authors.forename: H D
authors.initials: HD
authors.lastname: Höltje
authors.forename: S
authors.initials: S
authors.lastname: Anzali
mesh_terms: D001665:Binding Sites / Q000187:drug effects; D002298:Cardenolides / Q000494:pharmacology; D008958:Models, Molecular; D011487:Protein Conformation; D011955:Receptors, Drug / Q000187:drug effects / Q000378:metabolism*; D000254:Sodium-Potassium-Exchanging ATPase / Q000187:drug effects / Q000378:metabolism*; D013256:Steroids / Q000494:pharmacology
chemical_list: D002298:Cardenolides; D011955:Receptors, Drug; D013256:Steroids; C027082:digitalis receptor; D000254:Sodium-Potassium-Exchanging ATPase