title: Analysis of human carbonic anhydrase II: docking reliability and receptor-based 3D-QSAR study.
abstract: The ability of Gold software to predict the binding disposition of carbonic anhydrase (CA) inhibitors was evaluated using CA II as a case study. The best procedure was subsequently used for docking almost 300 CA II ligands, and the best poses were used as an alignment tool for the development of a 3D quantitative structure-activity relationship (QSAR) study. Evaluation of the resulting 3D-QSAR model allowed us to indicate the ligand properties and residues important for CA II inhibition. Since CAs are an important target involved in many pathologies such as glaucoma, obesity, and tumors, the results obtained could accurately predict the binding affinity of newly designed CA II inhibitors. Furthermore, it is reasonable that this strategy could be profitably used also for the investigation of other CAs.
authors.affiliation: Dipartimento di Scienze Farmaceutiche, Università di Pisa, via Bonanno 6, 56126 Pisa, Italy.
authors.forename: Tiziano
authors.initials: T
authors.lastname: Tuccinardi
authors.forename: Elisa
authors.initials: E
authors.lastname: Nuti
authors.forename: Gabriella
authors.initials: G
authors.lastname: Ortore
authors.forename: Claudiu T
authors.initials: CT
authors.lastname: Supuran
authors.forename: Armando
authors.initials: A
authors.lastname: Rossello
authors.forename: Adriano
authors.initials: A
authors.lastname: Martinelli
mesh_terms: D024402:Carbonic Anhydrase II / Q000032:analysis / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism*; D019295:Computational Biology; D018360:Crystallography, X-Ray; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000378:metabolism*; D006801:Humans; D021621:Imaging, Three-Dimensional; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012984:Software
chemical_list: D004791:Enzyme Inhibitors; D008024:Ligands; D024402:Carbonic Anhydrase II