Work

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

Year: 2019

Type: article

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.

Source: The Journal of Pure and Applied Chemistry Research

DOI: 10.21776/ub.jpacr.2019.008.1.433

Authors: Abel Kolawole Oyebamiji, Folashade O. Oyedeji, Isaiah A. Adejoro, Babatunde Benjamin Adeleke

Institutions: Ladoke Akintola University of Technology, University of Ibadan

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $26

OpenAlex ID: W2912490455

FWCI: 0.491

Cites: 1

Cited by: 3

Related to: 10