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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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University of Brawijaya
2019-01-01
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| Series: | Journal of Pure and Applied Chemistry Research |
| Subjects: | |
| Online Access: | https://jpacr.ub.ac.id/index.php/jpacr/article/view/433/pdf_1 |
| _version_ | 1818842882764701696 |
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| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-19T04:49:02Z |
| format | Article |
| id | doaj.art-01205f04e7fe417ab5cae791aa7a941c |
| institution | Directory Open Access Journal |
| issn | 2302-4690 2302-4690 |
| language | English |
| last_indexed | 2024-12-19T04:49:02Z |
| publishDate | 2019-01-01 |
| publisher | University of Brawijaya |
| record_format | Article |
| series | Journal of Pure and Applied Chemistry Research |
| spelling | doaj.art-01205f04e7fe417ab5cae791aa7a941c2022-12-21T20:35:24ZengUniversity of BrawijayaJournal of Pure and Applied Chemistry Research2302-46902302-46902019-01-018116http://dx.doi.org/10.21776/ub.jpacr.2019.008.1.433Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking MethodsAbel Oyebamiji0B. Benjamin Adeleke1Ajibade Adejoro2Oyedeji Folashade3Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria and Department of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria Department of Chemistry, University of Ibadan, Ibadan, NigeriaDepartment of Chemistry, University of Ibadan, Ibadan, NigeriaDepartment of Chemistry, University of Ibadan, Ibadan, NigeriaQuantum 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.https://jpacr.ub.ac.id/index.php/jpacr/article/view/433/pdf_1hydrazone derivativess. aureusdftdocking |
| spellingShingle | Abel Oyebamiji B. Benjamin Adeleke Ajibade Adejoro Oyedeji Folashade Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods Journal of Pure and Applied Chemistry Research hydrazone derivatives s. aureus dft docking |
| title | 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_short | 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 |
| topic | hydrazone derivatives s. aureus dft docking |
| url | https://jpacr.ub.ac.id/index.php/jpacr/article/view/433/pdf_1 |
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