Structure-based calculation of binding affinities of α2A-adrenoceptor agonists

被引：4
|
作者：
Balogh, Balazs
Hetenyi, Csaba
Keseru, Miklos Gyorgy
Matyus, Peter
机构：
[1] Department of Organic Chemistry, Semmelweis University, 1095 Budapest
[2] Szentágothai Knowledge Center, 1056 Budapest
[3] Institute of Chemical Physics, Tartu University, Tartu
[4] Richter Gedeon Nyrt. Gyömroi út 19-21
来源：
CHEMMEDCHEM | 2007年 / 2卷 / 06期
关键词：
D O I：
10.1002/cmdc.200600251
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
(Figure Presented) An atomic resolution structure of α2a- adrenoceptor was constructed and 15 known agonists were docked into the optimized model and experimental binding free energies were estimated. The figure shows the binding of the agonist clonidine (sticks) to the core binding pocket of the adrenoceptor (blue cartoon, key residues are marked with sticks). © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
引用
收藏
页码：801 / 805
页数：5
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