ArticleJournal of medicinal chemistry2012
Optimization of adenosine 5'-carboxamide derivatives as adenosine receptor agonists using structure-based ligand design and fragment screening.
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 23 papers.
What it found
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
23 citing papers in PubMed.
- Carboxamide: A Privileged Pharmacophore for the Development of Anti-infectious and Anti-cancer Drugs.Current topics in medicinal chemistry · 2026Review
- The role of adenosine AInflammation research : official journal of the European Histamine Research Society ... [et al.] · 2022Review
- Spinal AJournal of neuroscience research · 2022Article
- Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches.Molecules (Basel, Switzerland) · 2020Article
- Design and in Vivo Characterization of AJournal of medicinal chemistry · 2019Article
- Comparative Study of Carborane- and Phenyl-Modified Adenosine Derivatives as Ligands for the A2A and A3 Adenosine Receptors Based on a Rigid in Silico Docking and Radioligand Replacement Assay.Molecules (Basel, Switzerland) · 2018Article
- Breakthrough in GPCR Crystallography and Its Impact on Computer-Aided Drug Design.Methods in molecular biology (Clifton, N.J.) · 2018Article
- Scaffold Repurposing of Nucleosides (Adenosine Receptor Agonists): Enhanced Activity at the Human Dopamine and Norepinephrine Sodium Symporters.Journal of medicinal chemistry · 2017Article
- Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors.Molecules (Basel, Switzerland) · 2017Review
- Paralog Specific Hsp90 Inhibitors - A Brief History and a Bright Future.Current topics in medicinal chemistry · 2016Review
- Article
- Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor.Journal of chemical information and modeling · 2015Article
- John Daly Lecture: Structure-guided Drug Design for Adenosine and P2Y Receptors.Computational and structural biotechnology journal · 2015Review
- The aryl hydrocarbon receptor mediates raloxifene-induced apoptosis in estrogen receptor-negative hepatoma and breast cancer cells.Cell death & disease · 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 ligand discovery targeting orthosteric and allosteric pockets of dopamine receptors.Molecular 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
- Identification of diaryl 5-amino-1,2,4-oxadiazoles as tubulin inhibitors: the special case of 3-(2-fluorophenyl)-5-(4-methoxyphenyl)amino-1,2,4-oxadiazole.Bioorganic & medicinal chemistry letters · 2013Article
- Roles for ordered and bulk solvent in ligand recognition and docking in two related cavities.PloS one · 2013Article
Corrections and comments
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Authors and funding
10 authors.
Funding
Abstract
Structures of G protein-coupled receptors (GPCRs) have a proven utility in the discovery of new antagonists and inverse agonists modulating signaling of this important family of clinical targets. Applicability of active-state GPCR structures to virtual screening and rational optimization of agonists, however, remains to be assessed. In this study of adenosine 5' derivatives, we evaluated the performance of an agonist-bound A(2A) adenosine receptor (AR) structure in retrieval of known agonists and then employed the structure to screen for new fragments optimally fitting the corresponding subpocket. Biochemical and functional assays demonstrate high affinity of new derivatives that include polar heterocycles. The binding models also explain modest selectivity gain for some substituents toward the closely related A(1)AR subtype and the modified agonist efficacy of some of these ligands. The study suggests further applicability of in silico fragment screening to rational lead optimization in GPCRs.
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Registered trials
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.