Binding Affinities and Protein Ligand Complex Geometries of Some Quinolylaryl α,β-unsaturated Ketones

Ikram Hamlaoui, Salah Eddine Boulfelfel, Adel Krid, Mustapha Bencharif
2011 Journal of health science  
The aromatic α,β-unsaturated carbonyl compounds are known to possess biological and pharmacological activities, such as antioxidative, antibacterial, and antiviral effects. We tested the affinities of six new compounds to bind to the catalytic site of the dihydrofolate reductase enzyme. The binding modes of 1-aryl-(3-substitutedquinolyl)prop-2-en-1-one analogues to the active site of the dihydrofolate reductase are investigated with ligand docking calculations. Docking simulations indicated
more » ... these compounds have the same binding modes for dihydrofolate reductase as methotrexate.
doi:10.1248/jhs.57.397 fatcat:cxdfyzvl7vbsrfkiecz5ixu7yq