Chapter 11 3-Heteroarylquinuclidin-2-ene derivatives as muscarinic antagonists: synthesis, structure-activity relationships and molecular modelling

Computational Modeling Approaches to Structure−Function Analysis of G Protein-Coupled Receptors

“…Thus, all the intermolecular interaction models reported so far were achieved following either manual or automatic docking of the ligand into the putative binding site of the target receptor model. Given the enormous number of reports on the matter, we prefer to broadly classify and quote them according to the approach used to bundle the TM helices, i.e., (a) by ab initio approaches strongly based on the 2D electron density maps of rhodopsin 321,329,[482][483][484] or on the integration between 2D and 3D electron density maps of rhodopsin and inferences of Baldwin's analysis 60,83,238,240-244,246-248,250,255,258,260,262-267,269-278,280-292, 298-301,303 or (b) by comparative modeling, employing either BRD 160,161,163,[165][166][167][168][192][193][194]197,198,[200][201][202]204,205,209,210,441,[485][486][487][488][489][490][491] or ab initio models of rhodopsin, [311][312][313]325 or, since very recently, the crystal structure of bovine rhodopsin as a template. 68,71,141,324,…”