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EnglishThis paper reports the study of new 2-phenyl- and 2-methylpyrazolo[3,4-c] quinolin-4-ones (series A) and 4-amines (series B), designed as adenosine receptor (AR) antagonists. The synthesized compounds bear at the 6-position various groups, with different lipophilicity and steric hindrance, that were thought to increase human A1 and A2A AR affinities and selectivities, with respect to those of the parent 6-unsubstituted compounds. In series A, this modification was not tolerated since it reduced AR affinity, while in series B it shifted the binding towards the hA1 subtype. To rationalize the observed structure-affinity relationships, molecular docking studies at A2AAR-based homology models of the A1 and A3 ARs and at the A2AAR crystal structure were carried out.
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| Titolo: | Synthesis, structure-affinity relationships and molecular modeling studies of novel pyrazolo[3,4-c]quinoline derivatives as adenosine receptor antagonists |
| Autori: | |
| Data di pubblicazione: | 2011 |
| Rivista: | |
| Abstract: | This paper reports the study of new 2-phenyl- and 2-methylpyrazolo[3,4-c] quinolin-4-ones (series A) and 4-amines (series B), designed as adenosine receptor (AR) antagonists. The synthesized compounds bear at the 6-position various groups, with different lipophilicity and steric hindrance, that were thought to increase human A1 and A2A AR affinities and selectivities, with respect to those of the parent 6-unsubstituted compounds. In series A, this modification was not tolerated since it reduced AR affinity, while in series B it shifted the binding towards the hA1 subtype. To rationalize the observed structure-affinity relationships, molecular docking studies at A2AAR-based homology models of the A1 and A3 ARs and at the A2AAR crystal structure were carried out. |
| Handle: | http://hdl.handle.net/11581/217680 |
| Appare nelle tipologie: | Articolo |
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