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  • Mallo-Abreu, AnaUniv Santiago De Compostela, Fac Farm, Ctr Singular Invest Quim Biol & Mat Mol CIQUS, Santiago De Compostela 15782, Spain;Univ Santiago De Compostela, Fac Farm, Dept Quim Organ, Santiago De Compostela 15782, Spain (author)

Trifluorinated Pyrimidine-Based A(2B) Antagonists : Optimization and Evidence of Stereospecific Recognition

  • Article/chapterEnglish2019

Publisher, publication year, extent ...

  • 2019-09-26
  • AMER CHEMICAL SOC,2019
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:uu-396965
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-396965URI
  • https://doi.org/10.1021/acs.jmedchem.9b01340DOI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • We report the identification of two subsets of fluorinated nonxanthine A(2B) adenosine receptor antagonists. The novel derivatives explore the effect of fluorination at different positions of two pyrimidine-based scaffolds. The most interesting ligands combine excellent hA(2B) affinity (K-i < 15 nM) and remarkable subtype selectivity. The results of functional cAMP experiments confirmed the antagonistic behavior of representative ligands. The compounds were designed on the basis of previous molecular models of the stereoselective binding of the parent scaffolds to the hA(2B) receptor, and we herein provide refinement of such models with the fluorinated compounds, which allows the explanation of the spurious effects of the fluorination at the different positions explored. These models are importantly confirmed by a synergistic study combining chiral HPLC, circular dichroism, diastereoselective synthesis, molecular modeling, and X-ray crystallography, providing experimental evidence toward the stereospecific interaction between optimized trifluorinated stereoisomers and the hA(2B) receptor.

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  • Majellaro, MariaUniv Santiago De Compostela, Fac Farm, Ctr Singular Invest Quim Biol & Mat Mol CIQUS, Santiago De Compostela 15782, Spain;Univ Santiago De Compostela, Fac Farm, Dept Quim Organ, Santiago De Compostela 15782, Spain (author)
  • Jespers, WillemUppsala universitet,Beräkningsbiologi och bioinformatik(Swepub:uu)wilje439 (author)
  • Azuaje, JhonnyUniv Santiago De Compostela, Fac Farm, Ctr Singular Invest Quim Biol & Mat Mol CIQUS, Santiago De Compostela 15782, Spain;Univ Santiago De Compostela, Fac Farm, Dept Quim Organ, Santiago De Compostela 15782, Spain (author)
  • Caamano, OlgaUniv Santiago De Compostela, Fac Farm, Dept Quim Organ, Santiago De Compostela 15782, Spain (author)
  • Garcia-Mera, XerardoUniv Santiago De Compostela, Fac Farm, Dept Quim Organ, Santiago De Compostela 15782, Spain (author)
  • Brea, Jose M.Univ Santiago De Compostela, Ctr Singular Invest Med Mol & Enfermedades Cron C, Santiago De Compostela 15782, Spain (author)
  • Loza, Maria I.Univ Santiago De Compostela, Ctr Singular Invest Med Mol & Enfermedades Cron C, Santiago De Compostela 15782, Spain (author)
  • Gutiérrez-de-Terán, HugoUppsala universitet,Beräkningsbiologi och bioinformatik(Swepub:uu)hugut367 (author)
  • Sotele, EddyUniv Santiago De Compostela, Fac Farm, Ctr Singular Invest Quim Biol & Mat Mol CIQUS, Santiago De Compostela 15782, Spain;Univ Santiago De Compostela, Fac Farm, Dept Quim Organ, Santiago De Compostela 15782, Spain (author)
  • Univ Santiago De Compostela, Fac Farm, Ctr Singular Invest Quim Biol & Mat Mol CIQUS, Santiago De Compostela 15782, Spain;Univ Santiago De Compostela, Fac Farm, Dept Quim Organ, Santiago De Compostela 15782, SpainBeräkningsbiologi och bioinformatik (creator_code:org_t)

Related titles

  • In:Journal of Medicinal Chemistry: AMER CHEMICAL SOC62:20, s. 9315-93300022-26231520-4804

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