DICP OpenIR
A 3-D QSAR Study of Catechol-O-Methyltransferase Inhibitors Using CoMFA and CoMSIA
Ai, Chunzhi1,2; Wang, Yonghua3; Li, Yan4; Li, Yanhong1; Yang, Ling1
关键词Catechol-o-methyltransferase Inhibitor 3-d Qsar Comfa Comsia
刊名QSAR & COMBINATORIAL SCIENCE
2008-10-01
DOI10.1002/qsar.200730053
27期:10页:1183-1192
收录类别SCI
文章类型Article
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
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.
语种英语
WOS记录号WOS:000260683400001
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141028
专题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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Ai, Chunzhi]的文章
[Wang, Yonghua]的文章
[Li, Yan]的文章
百度学术
百度学术中相似的文章
[Ai, Chunzhi]的文章
[Wang, Yonghua]的文章
[Li, Yan]的文章
必应学术
必应学术中相似的文章
[Ai, Chunzhi]的文章
[Wang, Yonghua]的文章
[Li, Yan]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。