ArticleJournal of molecular modeling2010
Pharmacophore modeling of human adenosine receptor A(₂A) antagonists.
Article in Journal of molecular modeling, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- In Silico Studies Targeting G-protein Coupled Receptors for Drug Research Against Parkinson's Disease.Current neuropharmacology · 2018Article
- In silico prediction of chemical mechanism of action via an improved network-based inference method.British journal of pharmacology · 2016Article
- Ligand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A(1), A (2A), A (2B), and A (3) receptor antagonists.Journal of computer-aided molecular design · 2012Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Three-dimensional pharmacophore models of human adenosine receptor A(₂A) antagonists were developed based on 23 diverse compounds selected from a large number of A(₂A) antagonists. The best pharmacophore model, Hypo1, contained five features: one hydrogen bond donor , three hydrophobic points and one ring aromatic. Its correlation coefficient, root mean square deviation, and cost difference values were 0.955, 0.921 and 84.4, respectively, suggested that the Hypo1 model was reasonable and reliable. This model was validated by three methods: a test set of 106 diverse compounds, a simulated virtual screening, and superimposition with the crystal structure of A(₂A) receptor. The results showed that Hypo1 was not only in agreement with the A(₂A) crystal structure and literature reports, but also well identified active A(₂A) antagonists from the virtual database. This methodology provides helpful information and a robust tool for the discovery of potent A(₂A) antagonists.
Indexed as
Identifiers
20224910What OpenQuestion holds
Registered trials
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