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Structure-Based Rational Design of Adenosine Receptor Ligands
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics.
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics.
Univ Santiago de Compostela, Fac Pharm, Ctr Res Biol Chem & Mol Mat CIQUS, Santiago De Compostela 15782, A Coruna, Spain.;Univ Santiago de Compostela, Fac Pharm, Dept Organ Chem, Santiago De Compostela 15782, A Coruna, Spain..
2017 (English)In: Current Topics in Medicinal Chemistry, ISSN 1568-0266, E-ISSN 1873-4294, Vol. 17, no 1, 40-58 p.Article, review/survey (Refereed) Published
Abstract [en]

The family of adenosine receptors (ARs) is focus of several medicinal chemistry programs aimed to find new potent and selective drugs. Each receptor subtype has been proposed as a relevant drug target in the treatment of, e.g., cardiovascular or inflammatory diseases, asthma or Parkinson's disease. Until recently, most of these efforts have been dominated by ligand-based or empirical approaches. However, the latest advances in G protein-coupled receptor (GPCR) crystallography allowed for a thorough structural characterization of the A(2A)AR subtype, which has been crystalized with a number of agonists and antagonists. Consequently, the ligand discovery of AR ligands has been enriched with a number of structure-based approaches. These include the generation of higher-confident homology models for the remaining AR subtypes, virtual screening identification of novel chemotypes, structure-based lead-optimization programs, rationalization of selectivity profiles, or the structural characterization of novel binding sites that enable the design of novel allosteric modulators. Computational methodologies have importantly contributed to the success of these structure-based approaches, and the recent advances in the field are also analyzed in this review. We conclude that the design of adenosine receptor ligands has improved dramatically with the consideration of structure-based approaches, which is paving the way to a better understanding of the biology and pharmacological modulation of this relevant family of receptors.

Place, publisher, year, edition, pages
2017. Vol. 17, no 1, 40-58 p.
Keyword [en]
Docking, Homology modeling, Free energy of binding, QSAR, Solvation, Selectivity, Virtual screening
National Category
Cell Biology
Identifiers
URN: urn:nbn:se:uu:diva-316207DOI: 10.2174/1568026616666160719164207ISI: 000392078500006PubMedID: 27448653OAI: oai:DiVA.org:uu-316207DiVA: diva2:1077467
Funder
Swedish Research CouncileSSENCE - An eScience Collaboration
Available from: 2017-02-27 Created: 2017-02-27 Last updated: 2017-02-27Bibliographically approved

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