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学科主题: 物理化学
题名: A 3D-QSAR Study of Catechol-O-
作者: Ai CZ(艾纯芝) ;  Yang L(杨凌)
会议名称: 第三届中日双边药理学和临床药理学会议
会议日期: 2007-8-23
出版日期: 2007-08-23
会议地点: 中国
通讯作者: 杨凌
部门归属: 十八室
主办者: 中国药理学会
摘要: AIM Inhibitors of Catechol-O-methyltransferase (COMT) play an important role in the treatment of Parkinson Disease (PD). A new three-dimensional quantitative structure-activity relationship (3D QSAR) analysis was performed to correlate the molecular fields and percent inhibition values. METHOD three predictive models were derived based on 36 previously reported COMT inhibitors employing comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methodologies. RESULT The CoMFA model and CoMSIA model with steric and electrostatic field yielded cross-validated rcv2 0.585 and 0.528 respectively whereas the conventional rncv2 were 0.979, and 0.891. The CoMSIA model with hydrophobic field exhibited rcv2 0.544 and rncv2 0.930. CONCLUSION The individual inspection of 3D contours generated from these models helps in understanding the possible region for structural modification of molecules to improve the inhibitory bioactivity. 3D QSAR models may be useful in designing and predicting novel COMT inhibitors. Keywords: Catechol-O-methyltransferase; inhibitor; quantitative structure-activity relationships (QSAR); comparative molecular field analysis (CoMFA); comparative molecular similarity indices analysis (CoMSIA)
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/112710
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Ai CZ,Yang L. A 3D-QSAR Study of Catechol-O-[C]. 见:第三届中日双边药理学和临床药理学会议. 中国. 2007-8-23.
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