A COMPUTER MODELING STUDY OF HYDROGEN-BONDS IN LIGAND-BETA-ADRENOCEPTOR COMPLEXES - ITS IMPLICATIONS IN THE DEDUCTION OF A RECEPTOR MAP

被引:2
作者
LINSCHOTEN, MR [1 ]
KRANENBARG, GWK [1 ]
DEKIMPE, SJ [1 ]
WILTING, J [1 ]
JANSSEN, LHM [1 ]
VANLENTHE, JH [1 ]
机构
[1] STATE UNIV UTRECHT,FAC CHEM,DEPT THEORET CHEM,3584 CH UTRECHT,NETHERLANDS
关键词
D O I
10.1016/0022-2860(90)80151-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Recent experimental evidence indicates that the side chain carboxylate group of an aspartic acid residue located at position 113 (Asp113) in the pharmacologically important β-adrenergic receptor protein is directly involved in the binding of β-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 β-adrenoceptor map which accounts for the binding of some major classes of β-adrenergic ligands. The results of this study suggest that hydrogen bonding plays a role in the interaction between these ligands and the β-adrenoceptor. © 1990.
引用
收藏
页码:339 / 354
页数:16
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