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学科主题: 计算机化学与化学信息学
题名: Quantitative structure-selectivity relationship for M2 selectivity between M1 and M2 of piperidinyl piperidine derivatives as muscarinic antagonists
其他题名: 哌啶基哌啶衍生物作为毒蕈碱样拮抗剂M1,M2中M2选择性的定量结构选择性关系研究
作者: Niu YY(钮因尧) ; Yang LM(杨利民) ; Deng KM(邓可敏) ; Yao JH(姚建华) ; Zhu L(朱良) ; Chen CY(陈从英) ; Zhang M(张敏) ; Zhou JE(周金娥) ; Shen TX(沈天翔) ; Chen HZ(陈红专) ; Lu Y(陆阳)
通讯作者: 姚建华 ; 陆阳
刊名: Bioorg. Med. Chem. Lett.
发表日期: 2007
卷: 17, 期:8, 页:2260-2266
收录类别: SCI
部门归属: 海交通大学医学院药学系; 中国科学院上海有机化学研究所
英文摘要: Muscarinic M2 receptor antagonists with high subtype selectivity (M2/M1) will decrease the toxicity in central nervous system in treatment of AD. The exploration of quantitative structure-selectivity relationship (QSSR) to muscarinic M2 receptor antagonists will provide design information for drug with fewer side effects. In this paper, CoMFA models of pK(i)(M1), pK(i)(M2) wand p[K-i(M2)/K-i(M1)] (pK(i)(M2) - pK(i)(M1)) were used to study the subtype selectivity (M2/M1) of piperidinyl piperidine derivatives as muscarinic M2 subtype receptor antagonists. The parameters of the three models are: 0.633, 0.636 and 0.726 for cross-validated r(2) (r(cv)(2)), 0.109, 0.204 and 0.09 for the Standard error of estimate (SD), respectively. The results show the model of p[K-i(M2)/K-i(M1)] is the best one for design of piperidinyl piperidine derivatives as muscarinic antagonists with high subtype selectivity (M2/M1). (c) 2007 Elsevier Ltd. All rights reserved.
语种: 英语
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WOS记录号: WOS:000246045900029
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/23724
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 YY,Yang LM,Deng KM,et al. Quantitative structure-selectivity relationship for M2 selectivity between M1 and M2 of piperidinyl piperidine derivatives as muscarinic antagonists[J]. Bioorg. Med. Chem. Lett.,2007,17(8):2260-2266.
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