Title : Molecular interactions between fenoterol stereoisomers and derivatives and the β₂-adrenergic receptor binding site studied by docking and molecular dynamics simulations.

Pub. Date : 2013 Nov

PMID : 24043542






4 Functional Relationships(s)
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1 Molecular interactions between fenoterol stereoisomers and derivatives and the beta2-adrenergic receptor binding site studied by docking and molecular dynamics simulations. Fenoterol adrenoceptor beta 2 Homo sapiens
2 In the present study stereoisomers of fenoterol and some of its derivatives (N = 94 molecules) were used as molecular probes to identify differences in stereo-recognition interactions between beta2-AR and structurally similar agonists. Fenoterol adrenoceptor beta 2 Homo sapiens
3 The present study aimed at determining the 3D molecular models of the fenoterol derivative-beta2-AR complexes. Fenoterol adrenoceptor beta 2 Homo sapiens
4 Furthermore, the molecular dynamics simulations were used to study the molecular mechanism of interaction between ligands ((R,R")- and (S,S")-fenoterol) and beta2-AR. Fenoterol adrenoceptor beta 2 Homo sapiens