a selective pharmacophore model for β2-adrenoceptor agonists选择性β2-adrenoceptor受体激动剂药效团模型.pdfVIP

Molecules 2009, 14, 4486-4496; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article A Selective Pharmacophore Model for β-Adrenoceptor 2 Agonists Rui-Juan Xing, Jian Wang, Li Pan and Mao-Sheng Cheng * Key Laboratory of Structure-Based Drugs Design Discovery of Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, China; E-Mails: ruijuanxing@163.com (R.-J.X.); wjmed@163.com (J.W.); panli65@ (L.P.) * Author to whom correspondence should be addressed: E-Mail: mscheng@; Tel.: +86-24 Fax: +86-24 Received: 23 September 2009; in revised form: 22 October 2009 / Accepted: 29 October 2009 / Published: 6 November 2009 Abstract: β-Adrenoceptor selectivity is an important consideration in drug design in 2 order to minimize the possibility of side effects. A selective pharmacophore model was developed based on a series of selective β2-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 β2-adrenoceptor and agonists, and it shared enough similar features with the result of field point patterns by Fi