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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| Main Authors: | , , , |
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| Format: | article |
| Language: | EN |
| Published: |
University of Brawijaya
2019
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| Subjects: | |
| Online Access: | http://dx.doi.org/10.21776/ub.jpacr.2019.008.1.433 https://doaj.org/article/01205f04e7fe417ab5cae791aa7a941c |
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| Summary: | 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. |
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