title: Computational analysis of the binding ability of heterocyclic and conformationally constrained epibatidine analogs in the neuronal nicotinic acetylcholine receptor.
abstract: One of the most critical issues on the study of ligand-receptor interactions in drug design is the knowledge of the bioactive conformation of the ligand. In this study, we describe a computational approach aimed at estimating the binding ability of epibatidine analogs to interact with the neuronal nicotinic acetylcholine receptor (nAChR) and get insights into the bioactive conformation. The protocol followed consists of a docking analysis and evaluation of pharmacophore parameters of the docked structures. On the basis of the biological data, the results have revealed that the docking analysis is able to predict active ligands, whereas further efforts are needed to develop a suitable and solid pharmacophore model.
authors.affiliation: Laboratorio de Radicales Libres y Química Computacional (LRL/QC), IQOG (CSIC), C/Juan de la Cierva 3, 28006, Madrid, Spain. esoriano@iqog.csic.es
authors.forename: Elena
authors.initials: E
authors.lastname: Soriano
authors.forename: José
authors.initials: J
authors.lastname: Marco-Contelles
authors.forename: Inés
authors.initials: I
authors.lastname: Colmena
authors.forename: Luis
authors.initials: L
authors.lastname: Gandía
mesh_terms: D000818:Animals; D001665:Binding Sites; D019086:Bridged Bicyclo Compounds, Heterocyclic / Q000737:chemistry* / Q000378:metabolism / Q000493:pharmacokinetics; D020013:Calcium Signaling; D002417:Cattle; D002478:Cells, Cultured; D019439:Chromaffin Cells; D019295:Computational Biology / Q000379:methods*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D011725:Pyridines / Q000737:chemistry* / Q000378:metabolism / Q000493:pharmacokinetics; D011978:Receptors, Nicotinic / Q000737:chemistry* / Q000378:metabolism
chemical_list: D019086:Bridged Bicyclo Compounds, Heterocyclic; D011725:Pyridines; D011978:Receptors, Nicotinic; C082748:epibatidine