Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity
Abstract The structural and electronic behavior of thiosemicarbazone (TSC)-based metal complexes of Mn (II), Fe (II), and Ni (II) have been investigated. The synthesized metal complexes were characterized using elemental analysis, magnetic susceptibility, molar conductivity, FTIR, and UV–Vis spectro...
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2025-01-01
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| Online Access: | https://doi.org/10.1186/s13065-024-01338-5 |
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| author | Doaa S. El‑Sayed Shaymaa S. Hassan Liblab S. Jassim Ali Abdullah Issa Firas AL-Oqaili Mustafa k. Albayaty Buthenia A. Hasoon Majid S. Jabir Khetam H. Rasool Hemmat A. Elbadawy |
| author_facet | Doaa S. El‑Sayed Shaymaa S. Hassan Liblab S. Jassim Ali Abdullah Issa Firas AL-Oqaili Mustafa k. Albayaty Buthenia A. Hasoon Majid S. Jabir Khetam H. Rasool Hemmat A. Elbadawy |
| author_sort | Doaa S. El‑Sayed |
| collection | DOAJ |
| description | Abstract The structural and electronic behavior of thiosemicarbazone (TSC)-based metal complexes of Mn (II), Fe (II), and Ni (II) have been investigated. The synthesized metal complexes were characterized using elemental analysis, magnetic susceptibility, molar conductivity, FTIR, and UV–Vis spectroscopy, the computational path helped with further structural investigation. The solubility test on the TSC and its complexes revealed their solubility in most organic solvents. DFT computational analysis was performed, and quantum reactivity parameters of the octahedral optimized complexes were calculated to describe the reactivity via the stability states of the synthesized complexes. FMOs map was generated to confirm similar findings and MEP analysis was applied to elaborate the important electrophilic and nucleophilic sites on the studied surfaces. Also, other important topological analyses such as electron localization function and reduced density gradient, to establish the favorable noncovalent interactions, were studied. In silico molecular docking approach was studied against the gram-positive bacteria Bacillus cereus to predict the potent inhibition behavior of the studied complexes. The findings summarized the inhibition prediction of the most interactive [NiL2Cl2], then [FeL2Cl2] complexes as confirmed by the binding energy values (− 7.1 kacl/mol and − 6.4 kacl/mol, respectively). Another In silico results, with gram-positive bacteria (S. aureus), estimated similar results of the experimental finding, where [MnL2Cl2] (− 9.2 kcal/mol) is the more effective predicted antibacterial inhibitor. Fluorescence microscopy was used to examine the inhibition of bacterial biofilm, and the DPPH assay was used to measure antioxidant activity, followed by an understanding of the behavior of the current complexes toward free radicals’ removal. The findings observed less aggregated bacterial strains covered with the studied complexes leading to less dense biofilm covering. |
| format | Article |
| id | doaj-art-a9c25d6acb594a7fb6fcd4526d3fc9cd |
| institution | OA Journals |
| issn | 2661-801X |
| language | English |
| publishDate | 2025-01-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Chemistry |
| spelling | doaj-art-a9c25d6acb594a7fb6fcd4526d3fc9cd2025-08-20T02:17:53ZengBMCBMC Chemistry2661-801X2025-01-0119112510.1186/s13065-024-01338-5Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activityDoaa S. El‑Sayed0Shaymaa S. Hassan1Liblab S. Jassim2Ali Abdullah Issa3Firas AL-Oqaili4Mustafa k. Albayaty5Buthenia A. Hasoon6Majid S. Jabir7Khetam H. Rasool8Hemmat A. Elbadawy9Chemistry Department, Faculty of Science, Alexandria UniversityDepartment of Applied Sciences, University of TechnologyDepartment of Applied Sciences, University of TechnologyDepartment of Applied Sciences, University of TechnologyDepartment of Applied Sciences, University of TechnologyDepartment of Molecular and Medical Biotechnology, College of Biotechnology, Al-Nahrain UniversityDepartment of Applied Sciences, University of TechnologyDepartment of Applied Sciences, University of TechnologyDepartment of Biology, College of Science, Mustansiriyah UniversityChemistry Department, Faculty of Science, Alexandria UniversityAbstract The structural and electronic behavior of thiosemicarbazone (TSC)-based metal complexes of Mn (II), Fe (II), and Ni (II) have been investigated. The synthesized metal complexes were characterized using elemental analysis, magnetic susceptibility, molar conductivity, FTIR, and UV–Vis spectroscopy, the computational path helped with further structural investigation. The solubility test on the TSC and its complexes revealed their solubility in most organic solvents. DFT computational analysis was performed, and quantum reactivity parameters of the octahedral optimized complexes were calculated to describe the reactivity via the stability states of the synthesized complexes. FMOs map was generated to confirm similar findings and MEP analysis was applied to elaborate the important electrophilic and nucleophilic sites on the studied surfaces. Also, other important topological analyses such as electron localization function and reduced density gradient, to establish the favorable noncovalent interactions, were studied. In silico molecular docking approach was studied against the gram-positive bacteria Bacillus cereus to predict the potent inhibition behavior of the studied complexes. The findings summarized the inhibition prediction of the most interactive [NiL2Cl2], then [FeL2Cl2] complexes as confirmed by the binding energy values (− 7.1 kacl/mol and − 6.4 kacl/mol, respectively). Another In silico results, with gram-positive bacteria (S. aureus), estimated similar results of the experimental finding, where [MnL2Cl2] (− 9.2 kcal/mol) is the more effective predicted antibacterial inhibitor. Fluorescence microscopy was used to examine the inhibition of bacterial biofilm, and the DPPH assay was used to measure antioxidant activity, followed by an understanding of the behavior of the current complexes toward free radicals’ removal. The findings observed less aggregated bacterial strains covered with the studied complexes leading to less dense biofilm covering.https://doi.org/10.1186/s13065-024-01338-5Schiff baseThiosemicarbazideMetal complexesAntioxidant activityMolecular docking |
| spellingShingle | Doaa S. El‑Sayed Shaymaa S. Hassan Liblab S. Jassim Ali Abdullah Issa Firas AL-Oqaili Mustafa k. Albayaty Buthenia A. Hasoon Majid S. Jabir Khetam H. Rasool Hemmat A. Elbadawy Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity BMC Chemistry Schiff base Thiosemicarbazide Metal complexes Antioxidant activity Molecular docking |
| title | Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity |
| title_full | Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity |
| title_fullStr | Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity |
| title_full_unstemmed | Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity |
| title_short | Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity |
| title_sort | structural and topological analysis of thiosemicarbazone based metal complexes computational and experimental study of bacterial biofilm inhibition and antioxidant activity |
| topic | Schiff base Thiosemicarbazide Metal complexes Antioxidant activity Molecular docking |
| url | https://doi.org/10.1186/s13065-024-01338-5 |
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