Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin
New Cu(II), Ni(II), Co(II), and Mn(II) complexes of the gabapentin (Gpn) bidentate drug ligand were synthesized and studied using elemental analyses, melting temperatures, molar conductivity, UV–Vis, magnetic measurements, FTIR, and surface morphology (scanning (SEM) and transmission (TEM) electron...
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MDPI AG
2022-07-01
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| author | Moamen S. Refat Ahmed Gaber Yusuf S. Althobaiti Hussain Alyami Walaa F. Alsanie Sonam Shakya Abdel Majid A. Adam Mohamed I. Kobeasy Kareem A. Asla |
| author_facet | Moamen S. Refat Ahmed Gaber Yusuf S. Althobaiti Hussain Alyami Walaa F. Alsanie Sonam Shakya Abdel Majid A. Adam Mohamed I. Kobeasy Kareem A. Asla |
| author_sort | Moamen S. Refat |
| collection | DOAJ |
| description | New Cu(II), Ni(II), Co(II), and Mn(II) complexes of the gabapentin (Gpn) bidentate drug ligand were synthesized and studied using elemental analyses, melting temperatures, molar conductivity, UV–Vis, magnetic measurements, FTIR, and surface morphology (scanning (SEM) and transmission (TEM) electron microscopes).The gabapentin ligand was shown to form monobasic metal:ligand (1:1) stoichiometry complexes with the metal ions Cu(II), Ni(II), Co(II), and Mn(II). Molar conductance measurements in dimethyl-sulfoxide solvent with a concentration of 10<sup>−3</sup> M correlated to a non-electrolytic character for all of the produced complexes. A deformed octahedral environment was proposed for all metal complexes. Through the nitrogen atom of the –NH<sub>2</sub> group and the oxygen atom of the carboxylate group, the Gpn drug chelated as a bidentate ligand toward the Mn<sup>2+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>, and Cu<sup>2+</sup> metal ions. This coordination behavior was validated by spectroscopic, magnetic, and electronic spectra using the formulas of the [M(Gpn)(H<sub>2</sub>O)<sub>3</sub>(Cl)]·<i>n</i>H<sub>2</sub>O complexes (where <i>n</i> = 2–6).Transmission electron microscopy was used to examine the nanostructure of the produced gabapentin complexes. Molecular docking was utilized to investigate the comparative interaction between the Gpn drug and its four metal [Cu(II), Ni(II), Co(II), and Mn(II)] complexes as ligands using serotonin (6BQH) and dopamine (6CM4) receptors. AutoDock Vina results were further refined through molecular dynamics simulation, and molecular processes for receptor–ligand interactions were also studied. The B3LYP level of theory and LanL2DZ basis set was used for DFT (density functional theory) studies. The optimized geometries, along with the MEP map and HOMO → LUMO of the metal complexes, were studied. |
| first_indexed | 2024-03-09T10:26:35Z |
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| last_indexed | 2024-03-09T10:26:35Z |
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| spelling | doaj.art-ac9cff125ae24a99a2ccc772e65785882023-12-01T21:37:07ZengMDPI AGMolecules1420-30492022-07-012713431110.3390/molecules27134311Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent GabapentinMoamen S. Refat0Ahmed Gaber1Yusuf S. Althobaiti2Hussain Alyami3Walaa F. Alsanie4Sonam Shakya5Abdel Majid A. Adam6Mohamed I. Kobeasy7Kareem A. Asla8Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Biology, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Pharmacology and Toxicology, College of Pharmacy, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaCollege of Medicine, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaCentre of Biomedical Sciences Research (CBSR), Deanship of Scientific Research, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh 202002, IndiaDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Chemistry, Faculty of Science, Zagazig University, Zagazig 44519, EgyptNew Cu(II), Ni(II), Co(II), and Mn(II) complexes of the gabapentin (Gpn) bidentate drug ligand were synthesized and studied using elemental analyses, melting temperatures, molar conductivity, UV–Vis, magnetic measurements, FTIR, and surface morphology (scanning (SEM) and transmission (TEM) electron microscopes).The gabapentin ligand was shown to form monobasic metal:ligand (1:1) stoichiometry complexes with the metal ions Cu(II), Ni(II), Co(II), and Mn(II). Molar conductance measurements in dimethyl-sulfoxide solvent with a concentration of 10<sup>−3</sup> M correlated to a non-electrolytic character for all of the produced complexes. A deformed octahedral environment was proposed for all metal complexes. Through the nitrogen atom of the –NH<sub>2</sub> group and the oxygen atom of the carboxylate group, the Gpn drug chelated as a bidentate ligand toward the Mn<sup>2+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>, and Cu<sup>2+</sup> metal ions. This coordination behavior was validated by spectroscopic, magnetic, and electronic spectra using the formulas of the [M(Gpn)(H<sub>2</sub>O)<sub>3</sub>(Cl)]·<i>n</i>H<sub>2</sub>O complexes (where <i>n</i> = 2–6).Transmission electron microscopy was used to examine the nanostructure of the produced gabapentin complexes. Molecular docking was utilized to investigate the comparative interaction between the Gpn drug and its four metal [Cu(II), Ni(II), Co(II), and Mn(II)] complexes as ligands using serotonin (6BQH) and dopamine (6CM4) receptors. AutoDock Vina results were further refined through molecular dynamics simulation, and molecular processes for receptor–ligand interactions were also studied. The B3LYP level of theory and LanL2DZ basis set was used for DFT (density functional theory) studies. The optimized geometries, along with the MEP map and HOMO → LUMO of the metal complexes, were studied.https://www.mdpi.com/1420-3049/27/13/4311gabapentintransition metalsspectroscopicFTIRelectronic spectraTEM |
| spellingShingle | Moamen S. Refat Ahmed Gaber Yusuf S. Althobaiti Hussain Alyami Walaa F. Alsanie Sonam Shakya Abdel Majid A. Adam Mohamed I. Kobeasy Kareem A. Asla Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin Molecules gabapentin transition metals spectroscopic FTIR electronic spectra TEM |
| title | Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin |
| title_full | Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin |
| title_fullStr | Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin |
| title_full_unstemmed | Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin |
| title_short | Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin |
| title_sort | spectroscopic and molecular docking studies of cu ii ni ii co ii and mn ii complexes with anticonvulsant therapeutic agent gabapentin |
| topic | gabapentin transition metals spectroscopic FTIR electronic spectra TEM |
| url | https://www.mdpi.com/1420-3049/27/13/4311 |
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