Homology modeling and flex-ligand docking studies on the guinea pig β2 adrenoceptor: Structural and experimental similarities/differences with the human β2

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Resumen

The trachea of a guinea pig is widely used in drug development assays focused on the treatment of pulmonary diseases. Some of these drugs relax the airways by binding to the guinea pig β2 -adrenoceptor (Gβ2AR). In this work, the amino acid sequence of the Gβ2AR was searched to carry out homology modeling, using the Swiss-Model server, with the human β2 AR as the parent template. The Gβ2AR 3-D structure was structurally and energetically optimized in vacuo using NAMD 2.6 program. The refined 3-D model obtained was used for further study. Molecular docking simulations were performed by testing a set of well-known β2AR ligands using the AutoDock 3.0.5 program. The results show that the homology model of Gβ2 AR has a 3-D structure very similar to the crystal structure of recently studied human β2AR. This was also corroborated by identity (94.23%), Ramachandran map, and docking results. The theoretical simulation showed that the ligands bind at sites that are similar to those reported for the human β2AR. The R-enantiomer ligands showed correlation with in vitro data. We have obtained a Gβ2AR 3-D model which can be used to carry out computational screening as a complementary tool during the drug design and experimental tests under guinea pig models.

Idioma originalInglés
Páginas (desde-hasta)1203-1211
Número de páginas9
PublicaciónJournal of Molecular Modeling
Volumen15
N.º10
DOI
EstadoPublicada - 2009

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