Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.bmcl.2011.03.073
Title: Pharmacophore elucidation for a new series of 2-aryl-pyrazolo-triazolo- pyrimidines as potent human A3 adenosine receptor antagonists
Authors: Cheong, S.L. 
Federico, S.
Venkatesan, G.
Paira, P. 
Shao, Y.-M.
Spalluto, G.
Yap, C.W. 
Pastorin, G. 
Keywords: 2-Aryl-pyrazolo-triazolo- pyrimidine
CoMFA
hA3 Adenosine receptor antagonists
QSAR
Issue Date: 15-May-2011
Citation: 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
URI: http://scholarbank.nus.edu.sg/handle/10635/106211
ISSN: 0960894X
DOI: 10.1016/j.bmcl.2011.03.073
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