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

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 compound...

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Autores principales:	Abel Oyebamiji, B. Benjamin Adeleke, Ajibade Adejoro, Oyedeji Folashade
Formato:	article
Lenguaje:	EN
Publicado:	University of Brawijaya 2019
Materias:	hydrazone derivatives s. aureus dft docking Chemistry QD1-999
Acceso en línea:	http://dx.doi.org/10.21776/ub.jpacr.2019.008.1.433 https://doaj.org/article/01205f04e7fe417ab5cae791aa7a941c
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spelling	oai:doaj.org-article:01205f04e7fe417ab5cae791aa7a941c2021-12-02T16:32:08ZComputational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methodshttp://dx.doi.org/10.21776/ub.jpacr.2019.008.1.4332302-46902302-4690https://doaj.org/article/01205f04e7fe417ab5cae791aa7a941c2019-01-01T00:00:00Zhttps://jpacr.ub.ac.id/index.php/jpacr/article/view/433/pdf_1https://doaj.org/toc/2302-4690https://doaj.org/toc/2302-4690Quantum 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.Abel OyebamijiB. Benjamin AdelekeAjibade AdejoroOyedeji FolashadeUniversity of Brawijayaarticlehydrazone derivativess. aureusdftdockingChemistryQD1-999ENJournal of Pure and Applied Chemistry Research, Vol 8, Iss 1, Pp 1-6 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	hydrazone derivatives s. aureus dft docking Chemistry QD1-999
spellingShingle	hydrazone derivatives s. aureus dft docking Chemistry QD1-999 Abel Oyebamiji B. Benjamin Adeleke Ajibade Adejoro Oyedeji Folashade Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods
description	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.
format	article
author	Abel Oyebamiji B. Benjamin Adeleke Ajibade Adejoro Oyedeji Folashade
author_facet	Abel Oyebamiji B. Benjamin Adeleke Ajibade Adejoro Oyedeji Folashade
author_sort	Abel Oyebamiji
title	Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods
title_short	Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods
title_full	Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods
title_fullStr	Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods
title_full_unstemmed	Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods
title_sort	computational studies of some hydrazone derivatives as antibacterial agent: dft and docking methods
publisher	University of Brawijaya
publishDate	2019
url	http://dx.doi.org/10.21776/ub.jpacr.2019.008.1.433 https://doaj.org/article/01205f04e7fe417ab5cae791aa7a941c
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Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods

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