Structure-based drug design of chromone antagonists of the adenosine A2A receptor

被引：23

作者：

Andrews, Stephen P. ^{[1
]}

Mason, Jonathan S. ^{[1
]}

Hurrell, Edward ^{[1
]}

Congreve, Miles ^{[1
]}

机构：

[1] Heptares Therapeut Ltd, Welwyn Garden City AL7 3AX, Herts, England

来源：

MEDCHEMCOMM | 2014年 / 5卷 / 05期

关键词：

PROTEIN-COUPLED RECEPTORS; BINDING; DISCOVERY; LIGAND;

D O I：

10.1039/c3md00338h

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The structure-guided optimisation of a hit series of chromone derivatives, previously identified using virtual screening of homology models of the adenosine A(2A) receptor, has led to the discovery of potent, selective and ligand efficient antagonists. Lipophilic hotspots and calculated water networks were modelled within the receptor binding site to facilitate rational ligand design.

引用

页码：571 / 575

页数：5

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