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Citation: Lu Ai-Jun, Liu Bing, Liu Hai-Bo, Zhou Jia-Ju. 3D-QSAR Study of Benzodiazepines at Five Recombinant GABA_A/Benzodiazepine Receptor Subtypes[J]. Acta Physico-Chimica Sinica, ;2004, 20(05): 488-493. doi: 10.3866/PKU.WHXB20040509 shu

3D-QSAR Study of Benzodiazepines at Five Recombinant GABA_A/Benzodiazepine Receptor Subtypes

1.
Institute of Process Engineering, Chinese Academy of Sciences, Beijing　100080

Received Date: 14 November 2003
Available Online: 15 May 2004

GABAA 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 od 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 receptor subtypes. The modals can help design high affinitiy ligands on the GABAA/BZ receptor and understand the GABAA receptor modal.
- Comparative mo1ecular field analysis(CoMFA);Benzodiazepine(BZ);　GABA_A receptor
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沈阳化工大学材料科学与工程学院沈阳 110142

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3D-QSAR Study of Benzodiazepines at Five Recombinant GABAA/Benzodiazepine Receptor Subtypes

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通讯作者: 陈斌, bchen63@163.com

3D-QSAR Study of Benzodiazepines at Five Recombinant GABA_A/Benzodiazepine Receptor Subtypes