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题名: A 3-D QSAR Study of Catechol-O-Methyltransferase Inhibitors Using CoMFA and CoMSIA
作者: 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
发表日期: 2008-10-01
DOI: 10.1002/qsar.200730053
卷: 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
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.
关键词[WOS]: PARKINSONS-DISEASE ;  HUMAN-BRAIN ;  BIOLOGICAL EVALUATION ;  NITRATED INHIBITORS ;  METHYLATION ;  LIVER ;  MECHANISM ;  TOLCAPONE ;  BINDING ;  PURIFICATION
语种: 英语
WOS记录号: WOS:000260683400001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141028
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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