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

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

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

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 EC50 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.

Original languageEnglish (US)
Pages (from-to)324-332
Number of pages9
JournalBioorganic and Medicinal Chemistry
Volume15
Issue number1
DOIs
StatePublished - Jan 1 2007

Keywords

  • CoMFA
  • CpG
  • QSAR
  • Quinolines
  • TLR-9

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