title: A pharmacophore model for sulphonyl-urea (-cyanoguanidine) compounds with dual action, thromboxane receptor antagonists and thromboxane synthase inhibitors.
abstract: A 3D pharmacophore model was developed for original sulphonyl-urea (-cyanoguanidine) compounds and known molecules which behave both as thromboxane receptor antagonists and as thromboxane synthase inhibitors. Five recognition sites appear to be essential for this dual activity: two hydrogen bond acceptors, an anionic site, a hydrophobic group and an aromatic ring. Such a model could be used to design new leads possessing the same pharmacological profile and to improve the activity of our compounds.
authors.affiliation: Laboratoire Chimie Moléculaire Structurale, Facultés Universitaires N.-D. de la Paix, 61, rue de Bruxelles, B-5000, Namur, Belgium. catherine.michaux@fundp.ac.be
authors.forename: Catherine
authors.initials: C
authors.lastname: Michaux
authors.forename: Jean-Michel
authors.initials: JM
authors.lastname: Dogné
authors.forename: Stéphanie
authors.initials: S
authors.lastname: Rolin
authors.forename: Bernard
authors.initials: B
authors.lastname: Masereel
authors.forename: Johan
authors.initials: J
authors.lastname: Wouters
authors.forename: François
authors.initials: F
authors.lastname: Durant
mesh_terms: D001665:Binding Sites; D001792:Blood Platelets / Q000187:drug effects / Q000378:metabolism; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000494:pharmacology; D006146:Guanidines / Q000737:chemistry / Q000494:pharmacology; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D017482:Receptors, Thromboxane / Q000037:antagonists & inhibitors*; D013453:Sulfonylurea Compounds / Q000737:chemistry / Q000494:pharmacology*; D013930:Thromboxane-A Synthase / Q000037:antagonists & inhibitors*
chemical_list: D004791:Enzyme Inhibitors; D006146:Guanidines; D008024:Ligands; D017482:Receptors, Thromboxane; D013453:Sulfonylurea Compounds; D013930:Thromboxane-A Synthase; C004711:dicyandiamido