Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods

Abstract

Quantum chemical calculations through density functional theory and docking study were carried out on a set of seven hydrazones and S. aureus cell line (4b19) so as to observe their inhibitory abilities of hydrazones. Many parameters which describe the anti-S. aureus were evaluated. All the compounds under study were docked against S. aureus cell line as receptors and the resulting binding energies reflected the extent of their binding affinities. 2,4-dinitrophenylhydrazone of formaldehyde showed the highest binding affinity.

Keywords

• hydrazone derivatives
• s. aureus
• dft
• docking