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rdf:type |
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lifeskim:mentions |
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pubmed:issue |
18
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pubmed:dateCreated |
2008-9-15
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pubmed:abstractText |
A homology model of the nicotinic acid receptor GPR109A was constructed based on the X-ray crystal structure of bovine rhodopsin. An HTS hit was docked into the homology model. Characterization of the binding pocket by a grid-based surface calculation of the docking model suggested that a larger hydrophobic body plus a polar tail would improve interaction between the ligand and the receptor. The designed compounds were synthesized, and showed significantly improved binding affinity and activation of GPR109A.
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pubmed:language |
eng
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pubmed:journal |
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pubmed:citationSubset |
IM
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pubmed:chemical |
http://linkedlifedata.com/resource/pubmed/chemical/Anthranilic Acids,
http://linkedlifedata.com/resource/pubmed/chemical/HCAR2 protein, human,
http://linkedlifedata.com/resource/pubmed/chemical/HCAR3 protein, human,
http://linkedlifedata.com/resource/pubmed/chemical/Niacin,
http://linkedlifedata.com/resource/pubmed/chemical/Nicotinic Agonists,
http://linkedlifedata.com/resource/pubmed/chemical/Receptors, G-Protein-Coupled,
http://linkedlifedata.com/resource/pubmed/chemical/Receptors, Nicotinic
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pubmed:status |
MEDLINE
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pubmed:month |
Sep
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pubmed:issn |
1464-3405
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pubmed:author |
pubmed-author:BeresisRichard TRT,
pubmed-author:CaiTian-QuanTQ,
pubmed-author:Carballo-JaneEsterE,
pubmed-author:ChengKangK,
pubmed-author:CollettiSteven LSL,
pubmed-author:DengQiaolinQ,
pubmed-author:FrieJessica LJL,
pubmed-author:MarleyDaria MDM,
pubmed-author:RenNingN,
pubmed-author:TaggartAndrew K PAK,
pubmed-author:TataJames RJR,
pubmed-author:TongXinchunX,
pubmed-author:WangJunyingJ,
pubmed-author:WatersM GerardMG
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pubmed:issnType |
Electronic
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pubmed:day |
15
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pubmed:volume |
18
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
4963-7
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pubmed:dateRevised |
2011-11-3
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pubmed:meshHeading |
pubmed-meshheading:18760600-Anthranilic Acids,
pubmed-meshheading:18760600-Binding Sites,
pubmed-meshheading:18760600-Combinatorial Chemistry Techniques,
pubmed-meshheading:18760600-Humans,
pubmed-meshheading:18760600-Models, Molecular,
pubmed-meshheading:18760600-Molecular Structure,
pubmed-meshheading:18760600-Niacin,
pubmed-meshheading:18760600-Nicotinic Agonists,
pubmed-meshheading:18760600-Receptors, G-Protein-Coupled,
pubmed-meshheading:18760600-Receptors, Nicotinic,
pubmed-meshheading:18760600-Structure-Activity Relationship
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pubmed:year |
2008
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pubmed:articleTitle |
Molecular modeling aided design of nicotinic acid receptor GPR109A agonists.
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pubmed:affiliation |
Department of Molecular Systems, Merck Research Laboratories, PO Box 2000, Rahway, NJ 07065, USA. qiaolin_deng@merck.com
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pubmed:publicationType |
Journal Article
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