A 3-D QSAR Study of Catechol-O-Methyltransferase Inhibitors Using CoMFA and CoMSIA

	A 3-D QSAR Study of Catechol-O-Methyltransferase Inhibitors Using CoMFA and CoMSIA
	Ai, Chunzhi 1,2; Wang, Yonghua 3; Li, Yan 4; Li, Yanhong 1; Yang, Ling 1
刊名	qsar & combinatorial science
	2008-10-01
卷号	27 期号:10 页码:1183-1192
关键词	Catechol-O-methyltransferase Inhibitor 3-D QSAR CoMFA CoMSIA
英文摘要	inhibitors of catechol-o-methyltransferase (comt) play an important role in the treatment of parkinson's disease (pd). a new three-dimensional quantitative structure-activity relationship (3-d qsar) analysis was performed oil 36 previously reported comt inhibitors employing comparative molecular field analysis (comfa) and comparative molecular similarity indices analysis (comsia) methodologies to correlate the molecular fields and percent inhibition values and three predictive models were derived. the comfa and comsia models with steric and electrostatic field yielded cross-validated r(cv)(2)s of 0.585 and 0.528, respectively whereas the conventional r(ncv)(2)s were 0.979 and 0.891. respectively. the comsia model with hydrophobic field exhibited a r(cv)(2) of 0.544 and a r(ncv)(2) of 0.930. the individual inspection of 3-d contours generated from these models helps in understanding the possible region for structural modification of molecules to improve the inhibitory bioactivity. these 3-d qsar models are also useful for designing and predicting novel comt inhibitors.
WOS标题词	science & technology ; life sciences & biomedicine ; physical sciences ; technology
类目[WOS]	chemistry, medicinal ; chemistry, multidisciplinary ; computer science, interdisciplinary applications ; pharmacology & pharmacy
研究领域[WOS]	pharmacology & pharmacy ; chemistry ; computer science
关键词[WOS]	parkinsons-disease ; human-brain ; biological evaluation ; nitrated inhibitors ; methylation ; liver ; mechanism ; tolcapone ; binding ; purification
收录类别	SCI
语种	英语
WOS记录号	WOS:000260683400001
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/141028]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China 3.Dalian Fisheries Univ, Sch Life Sci & Biotechnol, Dalian 116023, Peoples R China 4.Dalian Univ Technol, Sch Chem Engn, Dalian 116012, Peoples R China
推荐引用方式 GB/T 7714	Ai, Chunzhi,Wang, Yonghua,Li, Yan,et al. A 3-D QSAR Study of Catechol-O-Methyltransferase Inhibitors Using CoMFA and CoMSIA[J]. qsar & combinatorial science,2008,27(10):1183-1192.
APA	Ai, Chunzhi,Wang, Yonghua,Li, Yan,Li, Yanhong,&Yang, Ling.(2008).A 3-D QSAR Study of Catechol-O-Methyltransferase Inhibitors Using CoMFA and CoMSIA.qsar & combinatorial science,27(10),1183-1192.
MLA	Ai, Chunzhi,et al."A 3-D QSAR Study of Catechol-O-Methyltransferase Inhibitors Using CoMFA and CoMSIA".qsar & combinatorial science 27.10(2008):1183-1192.