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.

Virtual Screening Approach of Bacterial Peptide Deformylase Inhibitors Results in New Antibiotics

“…Molecular docking involved prediction of a preferred binding mode of large number of ligands or drug candidates to their protein targets to predict their affinities and activities. Hence docking is a pharmaceutically significant technique that plays an important role in the rational drug design …”

“…The FlexX molecular modeling program was used to conduct virtual structure screening. It is one of the best protein‐ligand docking software, it has proved to be successful in many potential hits identify applications . Several therapeutic agents have been discovered with FlexX and are on the market .…”

“…It is one of the best protein-ligand docking software, [30][31][32][33] it has proved to be successful in many potential hits identify applications. [34][35][36][37][38] Several therapeutic agents have been discovered with FlexX and are on the market. [39] It is a docking tool that predicts protein-ligand conformations and binding energies.…”

“…Hence docking is a pharmaceutically significant technique that plays an important role in the rational drug design. [34][35][36][37][38][39] In order to study the interactions between our 1671 molecules selected by the ligand screening method and the active site residues of the four bacterial PDFs enzyme selected as drug target and to compare their scores, interaction energy, from the reference ligand which is GSK1322322, a known inhibitor, [14] a molecular docking study using the version 2,1,8, 2014 of the program FlexX was performed.…”