ArticleJournal of medicinal chemistry1998
Flavonoid derivatives as adenosine receptor antagonists: a comparison of the hypothetical receptor binding site based on a comparative molecular field analysis model.
Article in Journal of medicinal chemistry, 1998. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 47 citations in OpenAlex.
- In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling.Molecules (Basel, Switzerland) · 2023Article
- Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development.Molecular diversity · 2022Review
- Evaluation of the Diuretic Activity of the Aqueous and 80% Methanol Extracts ofJournal of experimental pharmacology · 2020Article
- Methoxy substituted 2-benzylidene-1-indanone derivatives as AMedChemComm · 2019Article
- Multidimensional chemobehavior analysis of flavonoids and neuroactive compounds in zebrafish.Toxicology and applied pharmacology · 2018Article
- In Silico Studies Targeting G-protein Coupled Receptors for Drug Research Against Parkinson's Disease.Current neuropharmacology · 2018Article
- Central-stimulating and analgesic activity of the ethanolic extract of Alternanthera sessilis in mice.BMC complementary and alternative medicine · 2014Article
- Ligand and structure-based methodologies for the prediction of the activity of G protein-coupled receptor ligands.Journal of computer-aided molecular design · 2009Article
- Progress in the pursuit of therapeutic adenosine receptor antagonists.Medicinal research reviews · 2006Review
- Techniques: Recent developments in computer-aided engineering of GPCR ligands using the human adenosine A3 receptor as an example.Trends in pharmacological sciences · 2005Review
- Interactions of flavones and other phytochemicals with adenosine receptors.Advances in experimental medicine and biology · 2002Review
- Synthesis, CoMFA analysis, and receptor docking of 3,5-diacyl-2, 4-dialkylpyridine derivatives as selective A3 adenosine receptor antagonists.Journal of medicinal chemistry · 1999Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
Flavonoid derivatives have been optimized as relatively rigid antagonists of adenosine receptors with particular selectivity for the A3 receptor subtype. A quantitative study of the structure-activity relationships for binding of flavonoids to adenosine A1, A2A, and A3 receptors has been conducted using comparative molecular field analysis (CoMFA). Correlation coefficients (cross-validated r2) of 0.605, 0.595, and 0.583 were obtained for the three subtypes, respectively. All three CoMFA models have the same steric and electrostatic contributions, implying similar requirements inside the binding cavity. Similarities were seen in the topology of steric and electrostatic regions with the A1 and A3 receptors, but not the A2A. Substitutions on the phenyl ring at the C-2 position of the chromone moiety may be considered important for binding affinity at all adenosine receptors. In the A3 model a region of favorable bulk interaction is located around the 2'-position of the phenyl ring. The presence of a C-6 substituent in the chromone moiety is well tolerated and increases the A1/A3 selectivity. The CoMFA coefficient contour plots provide a self-consistent picture of the main chemical features responsible for the pKi variations and also result in predictions which agree with experimental values.
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