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New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2

In this study, polynuclear Cu(II) complex (1), Mn(II) and Mn(III) complex (2) have been prepared with a Schiff base ligand derived from 2-Hydroxy-3-methoxybenzaldehyde with 2-amino-2-methyl-1-propanol. The compounds were characterized by elemental analysis, FT-IR, and UV–Vis spectroscopy. The molecu...

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Autores principales: Sepehrfar, Soraya, Salehi, Mehdi, Parvarinezhad, Sakineh, Grześkiewicz, Anita M., Kubicki, Maciej
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9811130/
https://www.ncbi.nlm.nih.gov/pubmed/36619309
http://dx.doi.org/10.1016/j.molstruc.2022.134857
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author Sepehrfar, Soraya
Salehi, Mehdi
Parvarinezhad, Sakineh
Grześkiewicz, Anita M.
Kubicki, Maciej
author_facet Sepehrfar, Soraya
Salehi, Mehdi
Parvarinezhad, Sakineh
Grześkiewicz, Anita M.
Kubicki, Maciej
author_sort Sepehrfar, Soraya
collection PubMed
description In this study, polynuclear Cu(II) complex (1), Mn(II) and Mn(III) complex (2) have been prepared with a Schiff base ligand derived from 2-Hydroxy-3-methoxybenzaldehyde with 2-amino-2-methyl-1-propanol. The compounds were characterized by elemental analysis, FT-IR, and UV–Vis spectroscopy. The molecular and crystal structures of (1–2) were determined by the single-crystal x-ray diffraction technique. It turned out that Cu(II) complex (1) forms an S(4)-symmetrical tetrameric cage structure, with square-planar coordinated Cu and bridging O atoms at the vertexes of the approximate cube. In the crystal structure of 1, there are large channels along the c-axis, between the tetramers; the solvent– DMSO molecules, occupies these channels. In turn, the complex (2) creates a centrosymmetric trimeric structure, with three octahedrally coordinated Mn ions bridged by O atoms from ligand molecules and acetate ions. The electrochemical behavior studies of the complexes in DMSO displayed the electronic effects of the groups on the redox potential. The redox behavior of Schiff base (1) and (2) complexes included quasi -reversible and irreversible voltammograms, respectively. Intermolecular interactions in the solid states were studied by Hirshfeld surface analysis. These studies provide a comprehensive description of these inter-contact exchanges using an attractive graphical representation using Hirshfeld surfaces and fingerprint plots, along with enrichment ratios. Furthermore, assessment of the inhibitory effect against coronavirus (main protease SARS-CoV-2) was performed by a molecular docking study for both complexes (1 and 2). Both complexes showed a good affinity for CoV-2 for PDB protein ID: 6M03 and 6Y2F.
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spelling pubmed-98111302023-01-04 New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2 Sepehrfar, Soraya Salehi, Mehdi Parvarinezhad, Sakineh Grześkiewicz, Anita M. Kubicki, Maciej J Mol Struct Article In this study, polynuclear Cu(II) complex (1), Mn(II) and Mn(III) complex (2) have been prepared with a Schiff base ligand derived from 2-Hydroxy-3-methoxybenzaldehyde with 2-amino-2-methyl-1-propanol. The compounds were characterized by elemental analysis, FT-IR, and UV–Vis spectroscopy. The molecular and crystal structures of (1–2) were determined by the single-crystal x-ray diffraction technique. It turned out that Cu(II) complex (1) forms an S(4)-symmetrical tetrameric cage structure, with square-planar coordinated Cu and bridging O atoms at the vertexes of the approximate cube. In the crystal structure of 1, there are large channels along the c-axis, between the tetramers; the solvent– DMSO molecules, occupies these channels. In turn, the complex (2) creates a centrosymmetric trimeric structure, with three octahedrally coordinated Mn ions bridged by O atoms from ligand molecules and acetate ions. The electrochemical behavior studies of the complexes in DMSO displayed the electronic effects of the groups on the redox potential. The redox behavior of Schiff base (1) and (2) complexes included quasi -reversible and irreversible voltammograms, respectively. Intermolecular interactions in the solid states were studied by Hirshfeld surface analysis. These studies provide a comprehensive description of these inter-contact exchanges using an attractive graphical representation using Hirshfeld surfaces and fingerprint plots, along with enrichment ratios. Furthermore, assessment of the inhibitory effect against coronavirus (main protease SARS-CoV-2) was performed by a molecular docking study for both complexes (1 and 2). Both complexes showed a good affinity for CoV-2 for PDB protein ID: 6M03 and 6Y2F. Elsevier B.V. 2023-04-15 2023-01-04 /pmc/articles/PMC9811130/ /pubmed/36619309 http://dx.doi.org/10.1016/j.molstruc.2022.134857 Text en © 2022 Elsevier B.V. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Article
Sepehrfar, Soraya
Salehi, Mehdi
Parvarinezhad, Sakineh
Grześkiewicz, Anita M.
Kubicki, Maciej
New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2
title New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2
title_full New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2
title_fullStr New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2
title_full_unstemmed New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2
title_short New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2
title_sort new cu(ii), mn(ii) and mn(iii) schiff base complexes cause noncovalent interactions: x-ray crystallography survey, hirshfeld surface analysis and molecular simulation investigation against sars-cov-2
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9811130/
https://www.ncbi.nlm.nih.gov/pubmed/36619309
http://dx.doi.org/10.1016/j.molstruc.2022.134857
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