A Selective Pharmacophore Model for beta(2)-Adrenoceptor Agonists.

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Rui-Juan XingMao-Sheng Cheng

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.

Citations

Dec 17, 2014·Frontiers in Pharmacology·Simone BrogiCanan G Nebigil
Mar 24, 2021·Journal of Enzyme Inhibition and Medicinal Chemistry·TaeHun KimAe N Pae
Aug 2, 2020·Journal of Molecular Graphics & Modelling·Manasa Akella, RamaRao Malla

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Methods Mentioned

BETA
X-ray

Software Mentioned

HipHop
FieldTemplater
XEDEX
Discovery Studio
Catalyst

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