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Pseudoreceptor models and 3D-QSAR for imidazobenzodiazepines at GABA(A)/BzR subtypes alpha(x)beta(3)gamma(2) [x=1-3, 5, and 6] via flexible atom receptor model
Lu, AJ; Zhou, JJ
2004-05-01
Source PublicationJOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN0095-2338
Volume44Issue:3Pages:1130-1136
AbstractSince benzodiazepines have been used widely in the treatment of anxiety, sleeplessness, and epilepsy, the receptor sites for the benzodiazepine are of prime importance. Quantitative structure-activity relationship (QSAR) studies and receptor modeling via Flexible Atom Receptor Model(FLARM) for the binding affinities of a series of imidazobenzodiazepines at five recombinant receptor subtypes were carried out successfully. The 3D-QSAR models for all five receptor subtypes were examined by a set of test set and demonstrated their high predictability for affinities of imidazobenzodiazepines at five receptor subtypes. The pseudoreceptors yielded by FLARM were compared to the united pharmacophore/receptor model. The result shows that two hydrogen bonds and other regions in the united pharmacophore/receptor model are presented in the pseudoreceptors, which demonstrates the receptor modeling capability of FLARM. The models and pseudoreceptors can help design high affinity ligands on the GABA(A)/BZ receptor and understand the GABA(A) receptor.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/ci034281g
Indexed BySCI
Language英语
WOS KeywordINSENSITIVE BENZODIAZEPINE RECEPTORS ; HIGH-AFFINITY ; ALCOHOL ANTAGONIST ; SURFACE MODELS ; BINDING-SITE ; DIAZEPAM ; LIGANDS ; CONSTRUCTION ; SUBUNIT ; PHARMACOPHORE
WOS Research AreaChemistry ; Computer Science
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000221608000040
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/19235
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Proc Engn, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Lu, AJ,Zhou, JJ. Pseudoreceptor models and 3D-QSAR for imidazobenzodiazepines at GABA(A)/BzR subtypes alpha(x)beta(3)gamma(2) [x=1-3, 5, and 6] via flexible atom receptor model[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,2004,44(3):1130-1136.
APA Lu, AJ,&Zhou, JJ.(2004).Pseudoreceptor models and 3D-QSAR for imidazobenzodiazepines at GABA(A)/BzR subtypes alpha(x)beta(3)gamma(2) [x=1-3, 5, and 6] via flexible atom receptor model.JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,44(3),1130-1136.
MLA Lu, AJ,et al."Pseudoreceptor models and 3D-QSAR for imidazobenzodiazepines at GABA(A)/BzR subtypes alpha(x)beta(3)gamma(2) [x=1-3, 5, and 6] via flexible atom receptor model".JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 44.3(2004):1130-1136.
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