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|Title:||Pharmacophore elucidation for a new series of 2-aryl-pyrazolo-triazolo- pyrimidines as potent human A3 adenosine receptor antagonists|
|Authors:||Cheong, S.L. |
hA3 Adenosine receptor antagonists
|Source:||Cheong, S.L., Federico, S., Venkatesan, G., Paira, P., Shao, Y.-M., Spalluto, G., Yap, C.W., Pastorin, G. (2011-05-15). Pharmacophore elucidation for a new series of 2-aryl-pyrazolo-triazolo- pyrimidines as potent human A3 adenosine receptor antagonists. Bioorganic and Medicinal Chemistry Letters 21 (10) : 2898-2905. ScholarBank@NUS Repository. https://doi.org/10.1016/j.bmcl.2011.03.073|
|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 A3 adenosine receptor antagonists. Through comparative molecular field analysis-based quantitative structure-activity relationship studies, structural features at the N5-, N8- and C 2-positions of the tricyclic nucleus were deeply investigated, with emphasis given to the unprecedentedly explored C2-position. The resulting model showed good correlation and predictability (r2 = 0.936; q2 = 0.703; rpred 2=0.663). Overall, the contribution of steric effect was found relatively more predominant for the optimal interaction of these antagonists to the human A3 receptor. © 2011 Elsevier Ltd. All rights reserved.|
|Source Title:||Bioorganic and Medicinal Chemistry Letters|
|Appears in Collections:||Staff Publications|
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