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Bioorg Med Chem Lett. 2011 May 15;21(10):2898-905. doi: 10.1016/j.bmcl.2011.03.073. Epub 2011 Mar 26.

Pharmacophore elucidation for a new series of 2-aryl-pyrazolo-triazolo-pyrimidines as potent human A3 adenosine receptor antagonists.

Author information

1
Department of Pharmacy, National University of Singapore, 3 Science Drive 2, Block S15, #05-PI-03, Singapore 117543, Singapore.

Abstract

A ligand-based pharmacophore was obtained for a new series of 2-unsubstituted and 2-(para-substituted)phenyl-pyrazolo-triazolo-pyrimidines as potent human A(3) adenosine receptor antagonists. Through comparative molecular field analysis-based quantitative structure-activity relationship studies, structural features at the N(5)-, N(8)- and C(2)-positions of the tricyclic nucleus were deeply investigated, with emphasis given to the unprecedentedly explored C(2)-position. The resulting model showed good correlation and predictability (r(2)=0.936; q(2)=0.703; r(pred)(2)=0.663). Overall, the contribution of steric effect was found relatively more predominant for the optimal interaction of these antagonists to the human A(3) receptor.

PMID:
21511471
DOI:
10.1016/j.bmcl.2011.03.073
[Indexed for MEDLINE]

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