Pharmacophore elucidation for a new series of 2-aryl-pyrazolo-triazolo-pyrimidines as potent human A3 adenosine receptor antagonists
Copyright © 2011 Elsevier Ltd. All rights reserved..
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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2011 |
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| Erschienen: |
2011 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:21 |
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| Enthalten in: |
Bioorganic & medicinal chemistry letters - 21(2011), 10 vom: 15. Mai, Seite 2898-905 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Cheong, Siew Lee [VerfasserIn] |
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| Links: |
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| Themen: |
3QD5KJZ7ZJ |
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| Anmerkungen: |
Date Completed 23.08.2011 Date Revised 15.11.2012 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1016/j.bmcl.2011.03.073 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM207649464 |
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| 245 | 1 | 0 | |a Pharmacophore elucidation for a new series of 2-aryl-pyrazolo-triazolo-pyrimidines as potent human A3 adenosine receptor antagonists |
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| 500 | |a Date Revised 15.11.2012 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright © 2011 Elsevier Ltd. All rights reserved. | ||
| 520 | |a 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 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 7 | |a Adenosine A3 Receptor Antagonists |2 NLM | |
| 650 | 7 | |a Pyrazoles |2 NLM | |
| 650 | 7 | |a Pyrimidines |2 NLM | |
| 650 | 7 | |a Triazoles |2 NLM | |
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| 700 | 1 | |a Federico, Stephanie |e verfasserin |4 aut | |
| 700 | 1 | |a Venkatesan, Gopalakrishnan |e verfasserin |4 aut | |
| 700 | 1 | |a Paira, Priyankar |e verfasserin |4 aut | |
| 700 | 1 | |a Shao, Yi-Ming |e verfasserin |4 aut | |
| 700 | 1 | |a Spalluto, Giampiero |e verfasserin |4 aut | |
| 700 | 1 | |a Yap, Chun Wei |e verfasserin |4 aut | |
| 700 | 1 | |a Pastorin, Giorgia |e verfasserin |4 aut | |
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