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学科主题: 计算机化学与化学信息学
题名: 异喹啉类化合物抑制肥大细胞颗粒活性的3D-QSAR研究
其他题名: 3D-QSAR study on anti-mast cell degranulation of isoquinoline compounds.
作者: 陈海峰 ; 李强 ; 曾宝珊 ; 董喜成 ; 袁身刚 ; 陈敏伯 ; 郑崇直 ; 孙仁山 ; 程天民 ; 粟永萍 ; 刘荣卿
通讯作者: 袁身刚 ; 刘荣卿
刊名: 化学学报
发表日期: 2001
卷: 59, 期:12, 页:2143-2147
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室; 第三军医大学国家级重点学科防原医学教研室全军复合伤研究所
摘要: 回顾了在抑铬雾剂F-53研制的推下在(I)亲核试剂进攻下全氟(或多氟)磺酸酯的S一O)和/或c—o断裂方式(ii)全氟碘代烷的单电子转移反应(iii):二氟卡宾和三氟甲基化等芳面所取得一些反应结果。
英文摘要: A set of isoquinoline compounds of anti-mast cell degranulation were investigated by using 3D-QSAR. Their pharmacophore model was identified by DISCO program. According to the pharmacophore model, 3D-QSAR models for the activity and toxicity were built respectively by CoMFA. The crossvalidated Rcv~2 and the non - crossvalidated R~2(correlation coefficient)for the structure-activity and structure-toxicity models are 0.654 and 0.662, 0.990 and 0.983 respectively. The confidence levels of these models are all over 99% by referring statistics F tabel. These models show relevant and high predictability. New bioactive lead compounds were designed on the basis of hese models. Their prediceted activities are the higher and the predicted toxicity are lower than known compounds, Synthesis of these new compounds is in progress.
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20581
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:
陈海峰,李强,曾宝珊,等. 异喹啉类化合物抑制肥大细胞颗粒活性的3D-QSAR研究[J]. 化学学报,2001,59(12):2143-2147.
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