Fujita-Ban QSAR analysis and CoMFA study of quinoline antagonists of immunostimulatory CpG-oligodeoxynucleotides

Ekaterina Paliakov; Maged Henary; Martial Say; Steven E. Patterson; Alesia Parker; Lori Manzel; Donald E. Macfarlane; Andrzej J. Bojarski; Lucjan Strekowski

doi:10.1016/j.bmc.2006.09.059

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Fujita-Ban QSAR analysis and CoMFA study of quinoline antagonists of immunostimulatory CpG-oligodeoxynucleotides

Journal article

Peer reviewed

Fujita-Ban QSAR analysis and CoMFA study of quinoline antagonists of immunostimulatory CpG-oligodeoxynucleotides

Ekaterina Paliakov, Maged Henary, Martial Say, Steven E. Patterson, Alesia Parker, Lori Manzel, Donald E. Macfarlane, Andrzej J. Bojarski and Lucjan Strekowski

Bioorganic & medicinal chemistry, Vol.15(1), pp.324-332

2007

DOI: 10.1016/j.bmc.2006.09.059

PMID: 17049254

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Abstract

One hundred seven 2-arylquinolin-4-amines were assayed in vitro for inhibition of the immunostimulatory effect of oligodeoxynucleotides containing a CpG-motif. The compounds are functionalized with various basic and non-basic groups at the aryl moiety and at the amino substituent of the quinolin-4-amine, and some of them contain an additional substituent at position 6 or 7 of the quinoline. Activities of these antagonists, expressed as EC 50 values, range from 0.2 to 200 nM. A statistically significant structure-activity correlation was obtained for the Fujita-Ban variant of the classical Free-Wilson analysis. The CoMFA results derived from several models consistently indicate that electrostatic interactions of the molecules with a biological receptor contribute to biological activities to a greater extent than steric effects.

CoMFA

CpG

QSAR

Quinolines

TLR-9

Details

Title: Subtitle: Fujita-Ban QSAR analysis and CoMFA study of quinoline antagonists of immunostimulatory CpG-oligodeoxynucleotides
Creators: Ekaterina Paliakov - Georgia State University
Maged Henary - Georgia State University
Martial Say - Georgia State University
Steven E. Patterson - UMN Center for Drug Design, 516 Delaware Street, SE, Minneapolis, MN 55455, USA
Alesia Parker - Georgia State University
Lori Manzel - University of Iowa
Donald E. Macfarlane - University of Iowa
Andrzej J. Bojarski - Polish Academy of Sciences
Lucjan Strekowski - Georgia State University
Resource Type: Journal article
Publication Details: Bioorganic & medicinal chemistry, Vol.15(1), pp.324-332
Publisher: Elsevier Ltd
DOI: 10.1016/j.bmc.2006.09.059
PMID: 17049254
ISSN: 0968-0896
eISSN: 1464-3391
Language: English
Date published: 2007
Academic Unit: Hematology, Oncology, and Blood & Marrow Transplantation; Internal Medicine
Record Identifier: 9984359765002771

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