title: A Selective Pharmacophore Model for beta(2)-Adrenoceptor Agonists.
abstract: Beta(2)-adrenoceptor selectivity is an important consideration in drug design in order to minimize the possibility of side effects. A selective pharmacophore model was developed based on a series of selective beta(2)-adrenoceptor agonists. The best pharmacophore hypothesis consisted of five chemical features (one hydrogen-bond acceptor, one hydrogen-bond donor, two ring aromatic and one positive ionizable feature). The result was nearly in accordance with the reported interactions between the beta(2)-adrenoceptor and agonists, and it shared enough similar features with the result of field point patterns by FieldTemplater, which mainly validated the pharmacophore model. Moreover, the pharmacophore could predict the selectivity over the beta(1)-adrenoceptor. These results might provide guidance for the rational design of novel potent and selective beta(2)-adrenoceptor agonists.
authors.affiliation: Key Laboratory of Structure-Based Drugs Design & Discovery of Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang, China. ruijuanxing@163.com
authors.forename: Rui-Juan
authors.initials: RJ
authors.lastname: Xing
authors.forename: Jian
authors.initials: J
authors.lastname: Wang
authors.forename: Li
authors.initials: L
authors.lastname: Pan
authors.forename: Mao-Sheng
authors.initials: MS
authors.lastname: Cheng
mesh_terms: D058666:Adrenergic beta-2 Receptor Agonists; D003198:Computer Simulation; D015195:Drug Design; D006801:Humans; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D013329:Structure-Activity Relationship
chemical_list: D058666:Adrenergic beta-2 Receptor Agonists