3D QSAR Studies of Coumarin Derivatives for Modifying the Pharmachophoric Sites Using Betti’s Protocol

Abstract

An effortless and straight forward approach to new substituted coumarin derivatives via Betti's condensation reaction of quinoline and chromone based aldehydes has been demonstrated successfully under ambient reaction conditions. Physico-chemical parameters, toxicity profiles, drug likeness were studied using various bioinformatical tools like Petra, Osiris and Molinspiration. Good correlations were found between the predicted binding free energies and the experimental inhibitory activities which suggested that the identified binding conformations of these potential inhibitors are reliable. These results viz. the good correlations between the inhibitory activities and the computational values, makes the molecules available for future protein-ligand interaction studies. It further provided useful information in understanding the structural and chemical features of the drug in designing and finding new potential inhibitors.