Synthesis, Crystallographic Structure, Stability, and HSA-Binding Affinity of a Novel Copper(II) Complex with Pyridoxal-Semicarbazone Ligand
Copper–semicarbazone ligands have been extensively investigated for several medicinal applications. In this contribution, a novel copper(II) complex with a pyridoxal–semicarbazone ligand, [Cu(PLSC)Cl(H<sub>2</sub>O)](NO<sub>3</sub>)(H<sub>2</sub>O), was synthesize...
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2024-12-01
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| author | Violeta Jevtovic Aleksandra Rakić Jelena M. Živković Aljazi Abdullah Alrashidi Maha Awjan Alreshidi Elham A. Alzahrani Odeh A. O. Alshammari Sahar Y. Rajeh Mostafa A. Hussien Dušan Dimić |
| author_facet | Violeta Jevtovic Aleksandra Rakić Jelena M. Živković Aljazi Abdullah Alrashidi Maha Awjan Alreshidi Elham A. Alzahrani Odeh A. O. Alshammari Sahar Y. Rajeh Mostafa A. Hussien Dušan Dimić |
| author_sort | Violeta Jevtovic |
| collection | DOAJ |
| description | Copper–semicarbazone ligands have been extensively investigated for several medicinal applications. In this contribution, a novel copper(II) complex with a pyridoxal–semicarbazone ligand, [Cu(PLSC)Cl(H<sub>2</sub>O)](NO<sub>3</sub>)(H<sub>2</sub>O), was synthesized and characterized by X-ray crystallography, elemental analysis, UV-VIS, and FTIR spectroscopies. The stabilization interactions within the structure were assessed using the Hirshfeld surface analysis. The crystallographic structure was optimized at the B3LYP/6-311++G(d,p)(H,C,N,O)/LanL2DZ(Cu) level of theory. A comparison between the experimental and theoretical bond lengths and angles was undertaken to verify the applicability of the selected level of theory. The obtained high correlation coefficients and low mean absolute errors confirmed that the optimized structure is suitable for further investigating the interactions between donor atoms and copper, along with the interactions between species in a neutral complex, using the Quantum Theory of Atoms in Molecules approach. The electrostatic potential surface map was used to reveal distinct charge distributions. The experimental and calculated FTIR spectra were compared, and the most prominent bands were assigned. The interactions with human serum albumin (HSA) were assessed by spectrofluorometric titration. The spontaneity of the process was proven, and the thermodynamic parameters of binding were calculated. Molecular docking analysis identified the most probable binding site, providing additional insight into the nature of the interactions. |
| format | Article |
| id | doaj-art-91f9d8a46e2d4a9e8c594e67f0ba4c84 |
| institution | Kabale University |
| issn | 2073-4352 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-91f9d8a46e2d4a9e8c594e67f0ba4c842024-12-27T14:19:54ZengMDPI AGCrystals2073-43522024-12-011412110610.3390/cryst14121106Synthesis, Crystallographic Structure, Stability, and HSA-Binding Affinity of a Novel Copper(II) Complex with Pyridoxal-Semicarbazone LigandVioleta Jevtovic0Aleksandra Rakić1Jelena M. Živković2Aljazi Abdullah Alrashidi3Maha Awjan Alreshidi4Elham A. Alzahrani5Odeh A. O. Alshammari6Sahar Y. Rajeh7Mostafa A. Hussien8Dušan Dimić9Chemistry Department, College of Science, University of Ha’il, Ha’il 81451, Saudi ArabiaFaculty of Physical Chemistry, University of Belgrade, Studentski Trg 12-16, 11000 Belgrade, SerbiaInnovative Centre of Faculty of Chemistry, Studentski Trg 12-16, 11000 Belgrade, SerbiaChemistry Department, College of Science, University of Ha’il, Ha’il 81451, Saudi ArabiaChemistry Department, College of Science, University of Ha’il, Ha’il 81451, Saudi ArabiaChemistry Department, College of Science, University of Ha’il, Ha’il 81451, Saudi ArabiaChemistry Department, College of Science, University of Ha’il, Ha’il 81451, Saudi ArabiaChemistry Department, College of Science, University of Ha’il, Ha’il 81451, Saudi ArabiaDepartment of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi ArabiaFaculty of Physical Chemistry, University of Belgrade, Studentski Trg 12-16, 11000 Belgrade, SerbiaCopper–semicarbazone ligands have been extensively investigated for several medicinal applications. In this contribution, a novel copper(II) complex with a pyridoxal–semicarbazone ligand, [Cu(PLSC)Cl(H<sub>2</sub>O)](NO<sub>3</sub>)(H<sub>2</sub>O), was synthesized and characterized by X-ray crystallography, elemental analysis, UV-VIS, and FTIR spectroscopies. The stabilization interactions within the structure were assessed using the Hirshfeld surface analysis. The crystallographic structure was optimized at the B3LYP/6-311++G(d,p)(H,C,N,O)/LanL2DZ(Cu) level of theory. A comparison between the experimental and theoretical bond lengths and angles was undertaken to verify the applicability of the selected level of theory. The obtained high correlation coefficients and low mean absolute errors confirmed that the optimized structure is suitable for further investigating the interactions between donor atoms and copper, along with the interactions between species in a neutral complex, using the Quantum Theory of Atoms in Molecules approach. The electrostatic potential surface map was used to reveal distinct charge distributions. The experimental and calculated FTIR spectra were compared, and the most prominent bands were assigned. The interactions with human serum albumin (HSA) were assessed by spectrofluorometric titration. The spontaneity of the process was proven, and the thermodynamic parameters of binding were calculated. Molecular docking analysis identified the most probable binding site, providing additional insight into the nature of the interactions.https://www.mdpi.com/2073-4352/14/12/1106copper(II) complexDFTQTAIMHSAHirshfeld surface analysis |
| spellingShingle | Violeta Jevtovic Aleksandra Rakić Jelena M. Živković Aljazi Abdullah Alrashidi Maha Awjan Alreshidi Elham A. Alzahrani Odeh A. O. Alshammari Sahar Y. Rajeh Mostafa A. Hussien Dušan Dimić Synthesis, Crystallographic Structure, Stability, and HSA-Binding Affinity of a Novel Copper(II) Complex with Pyridoxal-Semicarbazone Ligand Crystals copper(II) complex DFT QTAIM HSA Hirshfeld surface analysis |
| title | Synthesis, Crystallographic Structure, Stability, and HSA-Binding Affinity of a Novel Copper(II) Complex with Pyridoxal-Semicarbazone Ligand |
| title_full | Synthesis, Crystallographic Structure, Stability, and HSA-Binding Affinity of a Novel Copper(II) Complex with Pyridoxal-Semicarbazone Ligand |
| title_fullStr | Synthesis, Crystallographic Structure, Stability, and HSA-Binding Affinity of a Novel Copper(II) Complex with Pyridoxal-Semicarbazone Ligand |
| title_full_unstemmed | Synthesis, Crystallographic Structure, Stability, and HSA-Binding Affinity of a Novel Copper(II) Complex with Pyridoxal-Semicarbazone Ligand |
| title_short | Synthesis, Crystallographic Structure, Stability, and HSA-Binding Affinity of a Novel Copper(II) Complex with Pyridoxal-Semicarbazone Ligand |
| title_sort | synthesis crystallographic structure stability and hsa binding affinity of a novel copper ii complex with pyridoxal semicarbazone ligand |
| topic | copper(II) complex DFT QTAIM HSA Hirshfeld surface analysis |
| url | https://www.mdpi.com/2073-4352/14/12/1106 |
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