期刊
ACS MEDICINAL CHEMISTRY LETTERS
卷 5, 期 9, 页码 1010-1014出版社
AMER CHEMICAL SOC
DOI: 10.1021/ml500201u
关键词
Fragment docking; fragment linking; dopamine receptors; G protein-coupled receptor; selective antagonists
资金
- COST Action [CM1207]
A sequential docking methodology was applied to computationally predict starting points for fragment linking using the human dopamine D-3 receptor crystal structure and a human dopamine D-2 receptor homology model. Two focused fragment libraries were docked in the primary and secondary binding sites, and best fragment combinations were enumerated. Similar top scoring fragments were found for the primary site, while secondary site fragments were predicted to convey selectivity. Three linked compounds were synthesized that had 9-, 39-, and 55-fold selectivity in favor of D-3 and the subtype selectivity of the compounds was assessed on a structural basis.
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