ArticleJournal of medicinal chemistry2012
Evaluation of molecular modeling of agonist binding in light of the crystallographic structure of an agonist-bound A₂A adenosine receptor.
Article in Journal of medicinal chemistry, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 37 citations in OpenAlex.
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- Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches.Molecules (Basel, Switzerland) · 2020Article
- Accelerating the Throughput of Affinity Mass Spectrometry-Based Ligand Screening toward a G Protein-Coupled Receptor.Analytical chemistry · 2019Article
- Breakthrough in GPCR Crystallography and Its Impact on Computer-Aided Drug Design.Methods in molecular biology (Clifton, N.J.) · 2018Article
- Structure-Activity Relationships of the Sustained Effects of Adenosine A2A Receptor Agonists Driven by Slow Dissociation Kinetics.Molecular pharmacology · 2017Article
- The discovery of a selective and potent A2a agonist with extended lung retention.Pharmacology research & perspectives · 2015Article
- Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor.Journal of chemical information and modeling · 2015Article
- Conserved disulfide bond is not essential for the adenosine A2A receptor: Extracellular cysteines influence receptor distribution within the cell and ligand-binding recognition.Biochimica et biophysica acta · 2015Article
- Structure-Based Design of Reactive Nucleosides for Site-Specific Modification of the A2A Adenosine Receptor.ACS medicinal chemistry letters · 2014Article
- Structural and energetic effects of A2A adenosine receptor mutations on agonist and antagonist binding.PloS one · 2014Article
- Crystal structures of the AIn silico pharmacology · 2013Article
- Structure-based approaches to ligands for G-protein-coupled adenosine and P2Y receptors, from small molecules to nanoconjugates.Journal of medicinal chemistry · 2013Review
- Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor.ACS chemical biology · 2013Article
- The GPCR Network: a large-scale collaboration to determine human GPCR structure and function.Nature reviews. Drug discovery · 2013Review
- Graph analysis of β2 adrenergic receptor structures: a "social network" of GPCR residues.In silico pharmacology · 2013Article
- Probing GPCR structure: adenosine and P2Y nucleotide receptors.Methods in enzymology · 2013Article
- New insights for drug design from the X-ray crystallographic structures of G-protein-coupled receptors.Molecular pharmacology · 2012Review
- Structure-guided design of A(3) adenosine receptor-selective nucleosides: combination of 2-arylethynyl and bicyclo[3.1.0]hexane substitutions.Journal of medicinal chemistry · 2012Article
- Optimization of adenosine 5'-carboxamide derivatives as adenosine receptor agonists using structure-based ligand design and fragment screening.Journal of medicinal chemistry · 2012Article
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Authors and funding
9 authors at 3 institutions in 1 country.
Funding
Abstract
Molecular modeling of agonist binding to the human A(2A) adenosine receptor (AR) was assessed and extended in light of crystallographic structures. Heterocyclic adenine nitrogens of cocrystallized agonist overlaid corresponding positions of the heterocyclic base of a bound triazolotriazine antagonist, and ribose moiety was coordinated in a hydrophilic region, as previously predicted based on modeling using the inactive receptor. Automatic agonist docking of 20 known potent nucleoside agonists to agonist-bound A(2A)AR crystallographic structures predicted new stabilizing protein interactions to provide a structural basis for previous empirical structure activity relationships consistent with previous mutagenesis results. We predicted binding of novel C2 terminal amino acid conjugates of A(2A)AR agonist CGS21680 and used these models to interpret effects on binding affinity of newly synthesized agonists. d-Amino acid conjugates were generally more potent than l-stereoisomers and free terminal carboxylates more potent than corresponding methyl esters. Amino acid moieties were coordinated close to extracellular loops 2 and 3. Thus, molecular modeling is useful in probing ligand recognition and rational design of GPCR-targeting compounds with specific pharmacological profiles.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.