ArticleJournal of molecular modeling2009
Homology modeling and flex-ligand docking studies on the guinea pig beta(2) adrenoceptor: structural and experimental similarities/ differences with the human beta(2).
Article in Journal of molecular modeling, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
4 citing papers in PubMed, 11 citations in OpenAlex.
- Cell-based assays and molecular dynamics analysis of a boron-containing agonist with different profiles of binding to human and guinea pig beta2 adrenoceptors.European biophysics journal : EBJ · 2019Article
- Exploration of the valproic acid binding site on histone deacetylase 8 using docking and molecular dynamic simulations.Journal of molecular modeling · 2012Article
- Homology model and docking studies on porcine β₂ adrenoceptor: description of two binding sites.Journal of molecular modeling · 2011Article
- Progress in structure based drug design for G protein-coupled receptors.Journal of medicinal chemistry · 2011Review
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 beta(2)-adrenoceptor (Gbeta(2)AR). In this work, the amino acid sequence of the Gbeta(2)AR was searched to carry out homology modeling, using the Swiss-Model server, with the human beta(2)AR as the parent template. The Gbeta(2)AR 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 beta(2)AR ligands using the AutoDock 3.0.5 program. The results show that the homology model of Gbeta(2)AR has a 3-D structure very similar to the crystal structure of recently studied human beta(2)AR. 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 beta(2)AR. The R-enantiomer ligands showed correlation with in vitro data. We have obtained a Gbeta(2)AR 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.
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