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A Selective Pharmacophore Model for β2-Adrenoceptor Agonists
Key Laboratory of Structure-Based Drugs Design & Discovery of Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, China
* Author to whom correspondence should be addressed.
Received: 23 September 2009; in revised form: 22 October 2009 / Accepted: 29 October 2009 / Published: 6 November 2009
Abstract: β2-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 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 FieldTemplater, which mainly validated the pharmacophore model. Moreover, the pharmacophore could predict the selectivity over the β1-adrenoceptor. These results might provide guidance for the rational design of novel potent and selective β2-adrenoceptor agonists.
Keywords: β2-adrenoceptor agonists; selectivity; pharmacophore; molecular field-based similarity
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MDPI and ACS Style
Xing, R.-J.; Wang, J.; Pan, L.; Cheng, M.-S. A Selective Pharmacophore Model for β2-Adrenoceptor Agonists. Molecules 2009, 14, 4486-4496.
Xing R-J, Wang J, Pan L, Cheng M-S. A Selective Pharmacophore Model for β2-Adrenoceptor Agonists. Molecules. 2009; 14(11):4486-4496.
Xing, Rui-Juan; Wang, Jian; Pan, Li; Cheng, Mao-Sheng. 2009. "A Selective Pharmacophore Model for β2-Adrenoceptor Agonists." Molecules 14, no. 11: 4486-4496.