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3D-QSAR studies on tripeptide aldehyde inhibitors of proteasome using CoMFA and CoMSIA methods
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
2006-03-01
DOI10.1016/j.bmc.2005.10.003
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
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/66270
Collection北京大学药学院
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
GB/T 7714
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.
APA Zhu, YQ,Pei, JF,Liu, ZM,Lai, LH,Cui, JR,&Li, RT.(2006).3D-QSAR studies on tripeptide aldehyde inhibitors of proteasome using CoMFA and CoMSIA methods.BIOORGANIC & MEDICINAL CHEMISTRY,14(5),1483-1496.
MLA Zhu, YQ,et al."3D-QSAR studies on tripeptide aldehyde inhibitors of proteasome using CoMFA and CoMSIA methods".BIOORGANIC & MEDICINAL CHEMISTRY 14.5(2006):1483-1496.
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