A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas

被引：48

作者：

Afantitis, Antreas ^{[1
,2
]}

Melagraki, Georgia ^{[2
,3
]}

Sarimveis, Haralambos ^{[3
]}

Igglessi-Markopoulou, Olga ^{[3
]}

Kollias, George ^{[1
]}

机构：

[1] Biomed Sci Res Ctr Alexander Fleming, Vari 16672, Greece

[2] NovaMechanics Ltd, Dept Chemolnformat, Nicosia, Cyprus

[3] Natl Tech Univ Athens, Sch Chem Engn, Athens, Greece

来源：

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | 2009年 / 44卷 / 02期

关键词：

CXCR3; Inflammatory diseases; Molecular modeling; QSAR; ARTIFICIAL NEURAL-NETWORKS; DERIVATIVES; DESIGN; IDENTIFICATION; 3D-QSAR; CLASSIFICATION; OPTIMIZATION; DESCRIPTORS; ANTAGONISTS; VALIDATION;

D O I：

10.1016/j.ejmech.2008.05.028

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting the inhibition of CXCR3 receptor. The model was produced by using the multiple linear regression (MLR) technique on a database that consists of 32 recently discovered 4-N-aryl-[1,4] diazepane ureas. The key conclusion of this study is that (3)k, ChiInf8, ChiInf0, AtomCompTotal and ClogP affect significantly the inhibition of CXCR3 receptor by diazepane ureas. The selected physicochemical descriptors serve as a first guideline for the design of novel and potent antagonists of CXCR3. (c) 2008 Elsevier Masson SAS. All rights reserved.

引用

页码：877 / 884

页数：8

共 47 条

[1] A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones [J].

Afantitis, Antreas ;

Melagraki, Georgia ;

Sarimveis, Haralambos ;

Koutentis, Panayiotis A. ;

Markopoulos, John ;

Igglessi-Markopoulou, Olga .

QSAR & COMBINATORIAL SCIENCE, 2006, 25 (10) :928-935

[2] A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis [J].

Afantitis, Antreas ;

Melagraki, Georgia ;

Sarimveis, Haralambos ;

Koutentis, Panayiotis A. ;

Markopoulos, John ;

Igglessi-Markopoulou, Olga .

MOLECULAR DIVERSITY, 2006, 10 (03) :405-414

[3] A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes [J].

Afantitis, Antreas ;

Melagraki, Georgia ;

Sarimveis, Haralambos ;

Koutentis, Panayiotis A. ;

Markopoulos, John ;

Igglessi-Markopoulou, Olga .

BIOORGANIC & MEDICINAL CHEMISTRY, 2006, 14 (19) :6686-6694

[4] Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques [J].

Afantitis, Antreas ;

Melagraki, Georgia ;

Sarimveis, Haralambos ;

Koutentis, Panayiotis A. ;

Markopoulos, John ;

Igglessi-Markopoulou, Olga .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2006, 20 (02) :83-95

[5] Recent advances in chemoinformatics [J].

Agrafiotis, Dimitris K. ;

Bandyopadhyay, Deepak ;

Wegner, Jorg K. ;

van Vlijmen, Herman .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2007, 47 (04) :1279-1293

[6] 3D-QSAR studies of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists [J].

Aher, Yogesh D. ;

Agrawal, Avantika ;

Bharatam, Prasad V. ;

Garg, Prabha .

JOURNAL OF MOLECULAR MODELING, 2007, 13 (04) :519-529

[7] Identification and structure-activity relationships of 1-aryl-3-piperidin-4-yl-urea derivatives as CXCR3 receptor antagonists [J].

Allen, Daniel R. ;

Bolt, Amanda ;

Chapman, Gayle A. ;

Knight, Roland L. ;

Meissner, Johannes W. G. ;

Owen, David A. ;

Watson, Robert J. .

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2007, 17 (03) :697-701

[8]

[Anonymous], 2008, TOPIX

[9]

[Anonymous], Chem3D

[10]

[Anonymous], Journal of machine learning research

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