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学科主题: 药学
题名:
3D-QSAR studies on tripeptide aldehyde inhibitors of proteasome using CoMFA and CoMSIA methods
作者: Zhu, YQ; Pei, JF; Liu, ZM; Lai, LH; Cui, JR; Li, RT
关键词: 3D-QSAR ; CoMFA ; CoMSIA ; proteasome inhibitors ; tripeptide aldehyde ; drug design
刊名: BIOORGANIC & MEDICINAL CHEMISTRY
发表日期: 2006-03-01
DOI: 10.1016/j.bmc.2005.10.003
卷: 14, 期:5, 页:1483-1496
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Biochemistry & Molecular Biology ; Chemistry, Medicinal ; Chemistry, Organic
研究领域[WOS]: Biochemistry & Molecular Biology ; Pharmacology & Pharmacy ; Chemistry
关键词[WOS]: MULTICATALYTIC PROTEINASE COMPLEX ; MOLECULAR SIMILARITY INDEXES ; CHYMOTRYPSIN-LIKE ACTIVITY ; 20S PROTEASOME ; BETA-SUBUNITS ; SELECTIVE INHIBITORS ; ANTIGEN PRESENTATION ; PROTEOLYTIC SYSTEM ; 26S PROTEASOME ; FIELD ANALYSIS
英文摘要:

The ubiquitin-proteasome pathway plays a crucial role in the regulation of many physiological processes and in the development of a number of major human diseases, such as cancer, Alzheimer′s, Parkinson′s, diabetes, etc. As a new target, the study on the proteasome inhibitors has received much attention recently. Three-dimensional quantitative structure activity relationship (3D-QSAR) studies using comparative molecule field analysis (CoMFA) and comparative molecule similarity indices analysis (CoMSIA) techniques were applied to analyze the binding affinity of a set of tripeptide aldehyde inhibitors of 20S proteasome. The optimal CoMFA and CoMSIA models obtained for the training set were all statistically significant with cross-validated coefficients (q(2)) of 0.615, 0.591 and conventional coefficients (r(2)) of 0.901, 0.894, respectively. These models were validated by a test set of eight molecules that were not included in the training set. The predicted correlation coefficients (r(2)) of CoMFA and CoMSIA are 0.944 and 0.861, respectively. The CoMFA and CoMSIA field contour maps agree well with the structural characteristics of the binding pocket of beta 5 subunit of 20S proteasome, which suggests that the 3D-QSAR models built in this paper can be used to guide the development of novel inhibitors of 20S proteasome. (c) 2005 Elsevier Ltd. All rights reserved.

语种: 英语
WOS记录号: WOS:000235244400020
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/66270
Appears in Collections:北京大学药学院_期刊论文

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作者单位: 1.Peking Univ, State Key Lab Struct Chem Stable & Unstabel Speci, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
2.Peking Univ, Hlth Sci Ctr, Sch Pharmaceut Sci, Beijing 100083, Peoples R China

Recommended Citation:
Zhu, YQ,Pei, JF,Liu, ZM,et al. 3D-QSAR studies on tripeptide aldehyde inhibitors of proteasome using CoMFA and CoMSIA methods[J]. BIOORGANIC & MEDICINAL CHEMISTRY,2006,14(5):1483-1496.
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