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

Abstract

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 that these compounds have the same binding modes for dihydrofolate reductase as methotrexate.