DFT Calculation and Docking Affinity Evaluation of Novel Quinoline Derivatives as an Antibacterial Agent
The frightening growth of bacterial infections and their resistance to most first-line antibiotic drugs have made antibacterial therapy challenging. High accuracy, reduced time and effort, high cost, and a theoretical chemical study to find alternative treatments are preferable considerations. Chem...
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University of Baghdad
2024-10-01
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| Series: | Ibn Al-Haitham Journal for Pure and Applied Sciences |
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| Online Access: | https://jih.uobaghdad.edu.iq/index.php/j/article/view/3500 |
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| author | Aya Ali Mohammed Ahlam Mohammed Farhan |
| author_facet | Aya Ali Mohammed Ahlam Mohammed Farhan |
| author_sort | Aya Ali Mohammed |
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The frightening growth of bacterial infections and their resistance to most first-line antibiotic drugs have made antibacterial therapy challenging. High accuracy, reduced time and effort, high cost, and a theoretical chemical study to find alternative treatments are preferable considerations. Chemical programs designed 150 fluoroquinolones in a theoretical study, and determined the top five based on their optimal binding affinity. The binding affinity (G) was calculated in Swiss Dock; a more negative G indicates a more suitable binding between the compound and the protein. This study selected the top five fluoroquinolones against each protein. The ΔG calculations indicate compound B has the highest inhibitory activity against Staphylococcus aureus (ΔG= -7.562 kcal/mol). Compound C has the strongest inhibitory activity against E. coli (ΔG= -8.562 kcal/mol) because it interacts with the Gyrase B protein. Compound A has the strongest inhibitory activity against Streptococcus pyogenes (ΔG= -6.762 kcal/mol) because it interacts with the cysteine protease Spe B. Compound D has the strongest inhibitory activity against Klebsiella pneumoniae (ΔG= -7.524 kcal/mol) because it interacts with the NDM-1 protein (ΔG= -6.999 kcal/mol) through their interaction with the azobenzene reductase protein. The HOMO-LUMO energy gaps of compounds (A-E) were theoretically estimated at B3LYP in conjunction with the base 6-311G (d, p) using DFT-based structural optimization. Compound E (∆E Gap= 0.130 eV) is the one with the lowest energy gap. Compound C (∆E Gap= 0.1609 eV) is the one that has the largest energy gap.
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| format | Article |
| id | doaj-art-2bbca337094642398e444be0b03c95d2 |
| institution | OA Journals |
| issn | 1609-4042 2521-3407 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | University of Baghdad |
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| series | Ibn Al-Haitham Journal for Pure and Applied Sciences |
| spelling | doaj-art-2bbca337094642398e444be0b03c95d22025-08-20T02:11:21ZengUniversity of BaghdadIbn Al-Haitham Journal for Pure and Applied Sciences1609-40422521-34072024-10-0137410.30526/37.4.3500DFT Calculation and Docking Affinity Evaluation of Novel Quinoline Derivatives as an Antibacterial AgentAya Ali Mohammed0https://orcid.org/0009-0006-6612-2897Ahlam Mohammed Farhan 1https://orcid.org/0000-0002-7700-5657Department of Chemistry, College of Science for Women, University of Baghdad, Baghdad, Iraq.Department of Chemistry, College of Science for Women, University of Baghdad, Baghdad, Iraq The frightening growth of bacterial infections and their resistance to most first-line antibiotic drugs have made antibacterial therapy challenging. High accuracy, reduced time and effort, high cost, and a theoretical chemical study to find alternative treatments are preferable considerations. Chemical programs designed 150 fluoroquinolones in a theoretical study, and determined the top five based on their optimal binding affinity. The binding affinity (G) was calculated in Swiss Dock; a more negative G indicates a more suitable binding between the compound and the protein. This study selected the top five fluoroquinolones against each protein. The ΔG calculations indicate compound B has the highest inhibitory activity against Staphylococcus aureus (ΔG= -7.562 kcal/mol). Compound C has the strongest inhibitory activity against E. coli (ΔG= -8.562 kcal/mol) because it interacts with the Gyrase B protein. Compound A has the strongest inhibitory activity against Streptococcus pyogenes (ΔG= -6.762 kcal/mol) because it interacts with the cysteine protease Spe B. Compound D has the strongest inhibitory activity against Klebsiella pneumoniae (ΔG= -7.524 kcal/mol) because it interacts with the NDM-1 protein (ΔG= -6.999 kcal/mol) through their interaction with the azobenzene reductase protein. The HOMO-LUMO energy gaps of compounds (A-E) were theoretically estimated at B3LYP in conjunction with the base 6-311G (d, p) using DFT-based structural optimization. Compound E (∆E Gap= 0.130 eV) is the one with the lowest energy gap. Compound C (∆E Gap= 0.1609 eV) is the one that has the largest energy gap. https://jih.uobaghdad.edu.iq/index.php/j/article/view/3500Antibacterial, functional theory, HOMO-LUMO energy gaps, molecular docking, quinoline. |
| spellingShingle | Aya Ali Mohammed Ahlam Mohammed Farhan DFT Calculation and Docking Affinity Evaluation of Novel Quinoline Derivatives as an Antibacterial Agent Ibn Al-Haitham Journal for Pure and Applied Sciences Antibacterial, functional theory, HOMO-LUMO energy gaps, molecular docking, quinoline. |
| title | DFT Calculation and Docking Affinity Evaluation of Novel Quinoline Derivatives as an Antibacterial Agent |
| title_full | DFT Calculation and Docking Affinity Evaluation of Novel Quinoline Derivatives as an Antibacterial Agent |
| title_fullStr | DFT Calculation and Docking Affinity Evaluation of Novel Quinoline Derivatives as an Antibacterial Agent |
| title_full_unstemmed | DFT Calculation and Docking Affinity Evaluation of Novel Quinoline Derivatives as an Antibacterial Agent |
| title_short | DFT Calculation and Docking Affinity Evaluation of Novel Quinoline Derivatives as an Antibacterial Agent |
| title_sort | dft calculation and docking affinity evaluation of novel quinoline derivatives as an antibacterial agent |
| topic | Antibacterial, functional theory, HOMO-LUMO energy gaps, molecular docking, quinoline. |
| url | https://jih.uobaghdad.edu.iq/index.php/j/article/view/3500 |
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