Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

Abstract

In this work we report spectroscopic characterization and reactivity study by density functional theory (DFT) and molecular dynamics (MD) simulations of two quinoline derivatives. Collected computational results for the two new derivatives have been compared with the pristine quinoline in order to investigate the consequences of modifications by introduction of chlorine atoms and methyl and OH groups. Potential energy distribution (PED) analysis has been performed in order to assign principal vibrational numbers. DFT calculations have been used to obtain global and local quantum-molecular descriptors including frontier molecular orbitals, charge distribution by molecular electrostatic potential (MEP) surface, average local ionization energy (ALIE) surface, and Fukui functions. Natural bond order (NBO) analysis has been performed in order to investigate hyper-conjugative properties. To investigate sensitivity towards autoxidation and hydrolysis we have calculated bond dissociation energies (BDE) and radial distribution functions (RDF). Molecular docking study has also been performed in order to initially assess the potential of target molecules to bind with dehydrogenase inhibitor and these quinoline derivatives can be a lead compounds for developing new anti-malarial drug. Keywords: Quinoline, DFT, ALIE, BDE, RDF, Molecular docking