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学科主题: 计算机化学与化学信息学
题名: Activity and QSAR study of baogongteng A and its derivatives as muscarinic agonists
其他题名: 包公藤A及其衍生物的M受体激动剂活性及QSAR研究
作者: NIU YINYAO ; YANG LIMIN ; LIU HUIZHONG ; CUI YONGYAO ; ZHU LIANG ; FENG JUMEI ; Yao JH(姚建华) ; CHEN HONGZHUAN ; Fan BT(范波涛) ; CHEN ZENAI ; LU YANG
通讯作者: LU YANG
刊名: Bioorg. Med. Chem. Lett.
发表日期: 2005
卷: 15, 期:21, 页:4814-4818
收录类别: SCI
部门归属: 上海第二医科大学; 上海有机化学研究所
英文摘要: Baogongteng A (BGT-A), a naturally occurring tropane muscarinic agonist isolated from Chinese medicinal plant, exhibits a bioactive effect different from those of many tropane alkaloids that are muscarinic antagonists. A series of racemic derivatives of BGT-A was synthesized to study the structure-activity relationships (SAR). To explore further the SAR in this series and to ultimately design muscarinic agonists for drug development, a Comparative Molecular Field Analysis (CoMFA) was performed. The values of the leave-one-out cross-validated correlation coefficient q(2) and the conventional correlation coefficient r(2) for the model are 0.613 and 0.965, respectively. The regression analysis of the data indicated that the steric effect of N-substituted group on tropane of analyzed compounds critically affected the agonistic activity to muscarinic receptors. (c) 2005 Elsevier Ltd. All rights reserved.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000232465900034
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/23718
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
NIU YINYAO,YANG LIMIN,LIU HUIZHONG,et al. Activity and QSAR study of baogongteng A and its derivatives as muscarinic agonists[J]. Bioorg. Med. Chem. Lett.,2005,15(21):4814-4818.
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