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Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain.

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dc.contributor.authorTHOMPSON, AJ
dc.contributor.authorde, Graaf
dc.contributor.authorAkdemir, ATİLLA
dc.contributor.authorde, Esch
dc.contributor.authorKOOISTRA, AJ
dc.contributor.authorEDINK, E
dc.contributor.authorLUMMIS, SC
dc.contributor.institutionauthorAKDEMİR, ATİLLA
dc.date.accessioned2019-10-05T21:29:48Z
dc.date.available2019-10-05T21:29:48Z
dc.date.issued2012-10-01
dc.description.abstractA hierarchical in silico screening procedure using the crystal structure of an agonist bound chimeric α7/Ls-AChBP protein was successfully applied to both proprietary and commercial databases containing drug-like molecules. An overall hit rate of 26% (pK(i) ≥5.0) was obtained, with an even better hit rate of 35% for the commercial compound collection. Structurally novel and diverse ligands were identified. Binding studies with [(3)H]epibatidine on chimeric α7/5-HT(3) receptors yielded submicromolar inhibition constants for identified hits. Compared to a previous screening procedure that utilized the wild type Ls-AChBP crystal structure, the current study shows that the recently obtained α7/Ls-AChBP chimeric protein crystal structure is a better template for the identification of novel α7 receptor ligands.en
dc.identifier
dc.identifier.citationAkdemir A., EDINK E., THOMPSON A., LUMMIS S., KOOISTRA A., de G., de E., -Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain.-, Bioorganic & medicinal chemistry, cilt.20, ss.5992-6002, 2012
dc.identifier.pubmed22959526
dc.identifier.urihttps://hdl.handle.net/20.500.12645/7445
dc.identifier.wosWOS:000309059000030
dc.language.isoen
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.subjectα7
dc.titleIdentification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain.
dc.typeArticle
dspace.entity.typePublication
local.article.journalnameToplumsal Tarih
local.avesis.idb96b0862-5bff-4e58-8b08-9760bab874ad
local.avesis.response7321
relation.isAuthorOfPublication19bc513a-c695-4e72-ba1d-83b8d6c574c8
relation.isAuthorOfPublication.latestForDiscovery19bc513a-c695-4e72-ba1d-83b8d6c574c8
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