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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...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9268275/ https://www.ncbi.nlm.nih.gov/pubmed/35807555 http://dx.doi.org/10.3390/molecules27134311 |
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author | Refat, Moamen S. Gaber, Ahmed Althobaiti, Yusuf S. Alyami, Hussain Alsanie, Walaa F. Shakya, Sonam Adam, Abdel Majid A. Kobeasy, Mohamed I. Asla, Kareem A. |
author_facet | Refat, Moamen S. Gaber, Ahmed Althobaiti, Yusuf S. Alyami, Hussain Alsanie, Walaa F. Shakya, Sonam Adam, Abdel Majid A. Kobeasy, Mohamed I. Asla, Kareem A. |
author_sort | Refat, Moamen S. |
collection | PubMed |
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(−3) 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(2) group and the oxygen atom of the carboxylate group, the Gpn drug chelated as a bidentate ligand toward the Mn(2+), Co(2+), Ni(2+), and Cu(2+) metal ions. This coordination behavior was validated by spectroscopic, magnetic, and electronic spectra using the formulas of the [M(Gpn)(H(2)O)(3)(Cl)]·nH(2)O complexes (where n = 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. |
format | Online Article Text |
id | pubmed-9268275 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-92682752022-07-09 Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin Refat, Moamen S. Gaber, Ahmed Althobaiti, Yusuf S. Alyami, Hussain Alsanie, Walaa F. Shakya, Sonam Adam, Abdel Majid A. Kobeasy, Mohamed I. Asla, Kareem A. Molecules Article 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(−3) 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(2) group and the oxygen atom of the carboxylate group, the Gpn drug chelated as a bidentate ligand toward the Mn(2+), Co(2+), Ni(2+), and Cu(2+) metal ions. This coordination behavior was validated by spectroscopic, magnetic, and electronic spectra using the formulas of the [M(Gpn)(H(2)O)(3)(Cl)]·nH(2)O complexes (where n = 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. MDPI 2022-07-05 /pmc/articles/PMC9268275/ /pubmed/35807555 http://dx.doi.org/10.3390/molecules27134311 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Refat, Moamen S. Gaber, Ahmed Althobaiti, Yusuf S. Alyami, Hussain Alsanie, Walaa F. Shakya, Sonam Adam, Abdel Majid A. Kobeasy, Mohamed I. Asla, Kareem A. Spectroscopic and Molecular Docking Studies of Cu(II), Ni(II), Co(II), and Mn(II) Complexes with Anticonvulsant Therapeutic Agent Gabapentin |
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 | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9268275/ https://www.ncbi.nlm.nih.gov/pubmed/35807555 http://dx.doi.org/10.3390/molecules27134311 |
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