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

Abel Oyebamiji (Ladoke Akintola University of Technology, Ogbomoso, Nigeria)
B. Benjamin Adeleke (University of Ibadan)
Ajibade Adejoro (University of Ibadan)
Oyedeji Folashade (University of Ibadan)

The Journal of Pure and Applied Chemistry Research
Vol 8, No 1 (2019): Edition January-April 2019

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.