AI Article Synopsis
- The study examined how structural changes in truncated 4'-selenonucleosides influence their ability to bind to the A adenosine receptor (AR).
- The research found that these compounds showed strong binding affinities, with the best ones having values of 5.2 nM and 5.7 nM, and identified one compound as a partial agonist.
- Computational modeling revealed specific interactions at the AAR binding site, enhancing the understanding of how these compounds could be used as effective modulators for the receptor.
Article Abstract
This study explored the impact of structural modifications on truncated 4'-selenonucleosides as ligands for the A adenosine receptor (AR). We synthesized and evaluated a series of these compounds for their binding affinities, functional activities, and structural interactions by using computational modeling. The SAR study revealed that all compounds exhibited selective and notable hAAR binding, among which ( = 5.2 nM) and ( = 5.7 nM) were found as the best binding compounds. The representative -cyclopropyl compound was found to be a partial agonist, contrasting with the antagonist profiles of truncated 4'-oxo and 4'-thionucleosides. Computational docking highlighted 's unique interaction with Thr94 at the AAR binding site. This research not only advances our understanding of AAR ligand interactions but also highlights the potential of truncated 4'-selenonucleosides as effective AAR modulators.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11482266 | PMC |
| http://dx.doi.org/10.1021/acsmedchemlett.4c00344 | DOI Listing |
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