Synthesis, anti-tuberculosis activity and 3D-QSAR study of amino acid conjugates of 4-(adamantan-1-yl) group containing quinolines

Eur J Med Chem. 2009 May;44(5):2017-29. doi: 10.1016/j.ejmech.2008.10.004. Epub 2008 Oct 11.

Abstract

The synthesis, antimycobacterial activity and 3D-QSAR study of two series of 4-(adamantan-1-yl) group containing quinolines conjugated to amino acids are described. The most potent analogs displayed in vitro antimycobacterial activity ranging between 1.00 and 3.125 microg/mL. To understand the relationship between structure and activity, a 3D-QSAR analysis has been carried out by Comparative Molecular Field Analysis (CoMFA). The activities of molecules in the test sets were nicely predicted by the CoMFA model generated with field alignment. The best model was obtained using atom-fit alignment. Based on the molecular fields the relationships between structure and activity were easily rationalized.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acids
  • Antitubercular Agents / chemistry*
  • Antitubercular Agents / pharmacology
  • Models, Molecular
  • Quantitative Structure-Activity Relationship*
  • Quinolines / chemistry*
  • Quinolines / pharmacology

Substances

  • Amino Acids
  • Antitubercular Agents
  • Quinolines