3D-QSAR study of benzodiazepines at five recombinant GABAA/benzodiazepine receptor subtypes

被引：2

作者：

Lu, AJ ^{[1
]}

Liu, B ^{[1
]}

Liu, HB ^{[1
]}

Zhou, JJ ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Proc Engn, Beijing 100080, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2004年 / 20卷 / 05期

关键词：

comparative molecular field analysis (CoMFA); benzodiazepine (BZ); GABA(A) receptor;

D O I：

10.3866/PKU.WHXB20040509

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

GABA(A) receptor is the major neurotransmitter system in the central nervous system(CNS) and elicits a wide range of neuronal physiological activities. Since anxiolytic/anticonvulsant agents have been employed widely in clinic, the receptor sites for the benzodiazepine are of prime importance. Studies on quantitative structure-activity relationship with CoMFA for the binding affinities of a series of imidazobenzodiazepines at five recombinant receptor subtypes were carried out successfully, and a good crossvalidated correlation was obtained for each receptor subtype. Then a set of non-cross-validated PLS models was built and permitted demonstration of high predictability for the affinities of the six ligands in the test set selected in random at all five receptorsubtypes. The modals can help design high affinitiy ligands on the GABA(A)/BZ receptor and understand the GABAA receptor modal.

引用

页码：488 / 493

页数：6

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