| pubmed-article:16078832 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:16078832 | lifeskim:mentions | umls-concept:C0034721 | lld:lifeskim |
| pubmed-article:16078832 | lifeskim:mentions | umls-concept:C0034693 | lld:lifeskim |
| pubmed-article:16078832 | lifeskim:mentions | umls-concept:C0205145 | lld:lifeskim |
| pubmed-article:16078832 | lifeskim:mentions | umls-concept:C1521991 | lld:lifeskim |
| pubmed-article:16078832 | lifeskim:mentions | umls-concept:C0005456 | lld:lifeskim |
| pubmed-article:16078832 | lifeskim:mentions | umls-concept:C1522290 | lld:lifeskim |
| pubmed-article:16078832 | lifeskim:mentions | umls-concept:C0023688 | lld:lifeskim |
| pubmed-article:16078832 | lifeskim:mentions | umls-concept:C1148661 | lld:lifeskim |
| pubmed-article:16078832 | lifeskim:mentions | umls-concept:C0449560 | lld:lifeskim |
| pubmed-article:16078832 | pubmed:issue | 16 | lld:pubmed |
| pubmed-article:16078832 | pubmed:dateCreated | 2005-8-4 | lld:pubmed |
| pubmed-article:16078832 | pubmed:abstractText | The homology models of the extracellular domains of the neuronal alpha4beta2 (pdb code: 1ole) and ganglionic alpha3beta4 (pdb code: 1olf) rat nicotinic acetylcholine receptor (nAChR) subtypes were refined and energetically minimized. In this work, a series of nAChR ligands (1-15) were docked into the modeled binding cavity of both receptors. High-affinity, toxic ligands such as epibatidine (1) and dechloroepibatidine (2) docked into cluster 1 with the charged tertiary amino group, forming a pi-cation interaction with Trp 147 on the (+) side of the alpha4 subunit and establishing a characteristic H-bond with the Lys 77 on the (-) side of the beta2 subunit. The nontoxic ligands such as 33bMet (3), (S)-A-85380 (4), and acetylcholine (6) docked into cluster 2 with the same pi-cation interaction but with the rest of the molecule occupying a different moiety of the binding pocket. Molecular docking into the alpha3beta4 subtype showed that both enantiomers of 1 (1a and 1b) are representative templates for ligands with affinity toward this ganglionic nAChR subtype. The ranking scores of the docked molecules confirm the existence of structure-dependent subtype selectivity and shed light on the design of specific and selective alpha4beta2 nAChR subtype ligands. | lld:pubmed |
| pubmed-article:16078832 | pubmed:language | eng | lld:pubmed |
| pubmed-article:16078832 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16078832 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:16078832 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16078832 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
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| pubmed-article:16078832 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16078832 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
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| pubmed-article:16078832 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:16078832 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:16078832 | pubmed:month | Aug | lld:pubmed |
| pubmed-article:16078832 | pubmed:issn | 0022-2623 | lld:pubmed |
| pubmed-article:16078832 | pubmed:author | pubmed-author:SchubigerP... | lld:pubmed |
| pubmed-article:16078832 | pubmed:author | pubmed-author:ScapozzaLeona... | lld:pubmed |
| pubmed-article:16078832 | pubmed:author | pubmed-author:WesteraGerrit... | lld:pubmed |
| pubmed-article:16078832 | pubmed:author | pubmed-author:MuLinjingL | lld:pubmed |
| pubmed-article:16078832 | pubmed:author | pubmed-author:BissonWilliam... | lld:pubmed |
| pubmed-article:16078832 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:16078832 | pubmed:day | 11 | lld:pubmed |
| pubmed-article:16078832 | pubmed:volume | 48 | lld:pubmed |
| pubmed-article:16078832 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:16078832 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:16078832 | pubmed:pagination | 5123-30 | lld:pubmed |
| pubmed-article:16078832 | pubmed:dateRevised | 2006-11-15 | lld:pubmed |
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| pubmed-article:16078832 | pubmed:year | 2005 | lld:pubmed |
| pubmed-article:16078832 | pubmed:articleTitle | Ligand selectivity for the acetylcholine binding site of the rat alpha4beta2 and alpha3beta4 nicotinic subtypes investigated by molecular docking. | lld:pubmed |
| pubmed-article:16078832 | pubmed:affiliation | Center for Radiopharmaceutical Sciences, Swiss Federal Institute of Technology Zurich, Paul Scherrer Institute, Rämistrasse 100,CH-8091 Zürich, Switzerland. | lld:pubmed |
| pubmed-article:16078832 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:16078832 | pubmed:publicationType | In Vitro | lld:pubmed |
| http://linkedlifedata.com/r... | http://linkedlifedata.com/r... | pubmed-article:16078832 | lld:chembl |
| http://linkedlifedata.com/r... | pubmed:referesTo | pubmed-article:16078832 | lld:pubmed |
