title: 2-D and 3-D modeling of imidazoline receptor ligands: insights into pharmacophore.
abstract: A 3-D quantitative structure-activity relationship (3-D QSAR) study was carried out using comparative molecular field analysis (CoMFA) on both imidazoline (I2R) and alpha 2 receptor binding affinities of a large series of 2-substituted imidazolines. Significant cross-validated correlations, having promising predictive ability, were obtained along with 3-D pharmacophore models that defined the spatial regions where steric and electrostatic interactions may modulate the in vitro binding affinities and indicated possible physicochemical and structural requirements for I2/alpha 2 receptor selectivity.
authors.affiliation: Dipartimento Farmaco-Chimico, Università degli Studi di Bari, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Carrieri
authors.forename: L
authors.initials: L
authors.lastname: Brasili
authors.forename: F
authors.initials: F
authors.lastname: Leonetti
authors.forename: M
authors.initials: M
authors.lastname: Pigini
authors.forename: M
authors.initials: M
authors.lastname: Giannella
authors.forename: P
authors.initials: P
authors.lastname: Bousquet
authors.forename: A
authors.initials: A
authors.lastname: Carotti
mesh_terms: D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical; D007093:Imidazoles / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D054755:Imidazoline Receptors; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D018341:Receptors, Adrenergic, alpha-2 / Q000737:chemistry / Q000187:drug effects / Q000378:metabolism; D011955:Receptors, Drug / Q000737:chemistry* / Q000187:drug effects / Q000378:metabolism*; D055672:Static Electricity; D013329:Structure-Activity Relationship
chemical_list: D007093:Imidazoles; D054755:Imidazoline Receptors; D008024:Ligands; D018341:Receptors, Adrenergic, alpha-2; D011955:Receptors, Drug