| Autor: |
Marcel R. Linschoten, Lambert H.M. Janssen, Joop H. van Lenthe, Jaap Wilting, Sjef J. De Kimpe, Gert W. Klein Kranenbarg |
| Rok vydání: |
1990 |
| Předmět: |
|
| Zdroj: |
Journal of Molecular Structure. 237:339-354 |
| ISSN: |
0022-2860 |
| Popis: |
Recent experimental evidence indicates that the side chain carboxylate group of an aspartic acid residue located at position 113 (Asp i13) in the pharmacologically important /I-adrenergic receptor protein is directly involved in the binding of P-adrenergics, most of which are analogues of phenylethanolamines or phenoxypropanolamines. The binding species is known to be the aminic monocation. This has led to the hypothesis that a direct interaction takes place between the carboxylate group at the receptor and the protonated amino function of the ligand. In the present study, a quantum-mechanical conformational analysis of the ethanolamine-formate complex is presented. This work has enabled us to construct a p-adrenoceptor map which accounts for the binding of some major classes of P-adrenergic ligands. The results of this study suggest that hydrogen bonding plays a role in the interaction between these ligands and the /Iadrenoceptor. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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