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Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone

New Ni (II) and Cu (II) complexes with pyridoxal-semicarbazone were synthesized and their structures were solved by X-ray crystallography. This analysis showed the bis-ligand octahedral structure of [Ni(PLSC-H)(2)]·H(2)O and the dimer octahedral structure of [Cu(PLSC)(SO(4))(H(2)O)](2)·2H(2)O. Hirsh...

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Autores principales: Jevtovic, Violeta, Alshammari, Njood, Latif, Salman, Alsukaibi, Abdulmohsen Khalaf Dhahi, Humaidi, Jamal, Alanazi, Tahani Y. A., Abdulaziz, Fahad, Matalka, Samah I., Pantelić, Nebojša Đ., Marković, Milica, Rakić, Aleksandra, Dimić, Dušan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9570950/
https://www.ncbi.nlm.nih.gov/pubmed/36234859
http://dx.doi.org/10.3390/molecules27196322
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author Jevtovic, Violeta
Alshammari, Njood
Latif, Salman
Alsukaibi, Abdulmohsen Khalaf Dhahi
Humaidi, Jamal
Alanazi, Tahani Y. A.
Abdulaziz, Fahad
Matalka, Samah I.
Pantelić, Nebojša Đ.
Marković, Milica
Rakić, Aleksandra
Dimić, Dušan
author_facet Jevtovic, Violeta
Alshammari, Njood
Latif, Salman
Alsukaibi, Abdulmohsen Khalaf Dhahi
Humaidi, Jamal
Alanazi, Tahani Y. A.
Abdulaziz, Fahad
Matalka, Samah I.
Pantelić, Nebojša Đ.
Marković, Milica
Rakić, Aleksandra
Dimić, Dušan
author_sort Jevtovic, Violeta
collection PubMed
description New Ni (II) and Cu (II) complexes with pyridoxal-semicarbazone were synthesized and their structures were solved by X-ray crystallography. This analysis showed the bis-ligand octahedral structure of [Ni(PLSC-H)(2)]·H(2)O and the dimer octahedral structure of [Cu(PLSC)(SO(4))(H(2)O)](2)·2H(2)O. Hirshfeld surface analysis was employed to determine the most important intermolecular interactions in the crystallographic structures. The structures of both complexes were further examined using density functional theory and natural bond orbital analysis. The photocatalytic decomposition of methylene blue in the presence of both compounds was investigated. Both compounds were active toward E. coli and S. aureus, with a minimum inhibition concentration similar to that of chloramphenicol. The obtained complexes led to the formation of free radical species, as was demonstrated in an experiment with dichlorofluorescein-diacetate. It is postulated that this is the mechanistic pathway of the antibacterial and photocatalytic activities. Cyclic voltammograms of the compounds showed the peaks of the reduction of metal ions. A molecular docking study showed that the Ni(II) complex exhibited promising activity towards Janus kinase (JAK), as a potential therapy for inflammatory diseases, cancers, and immunologic disorders.
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spelling pubmed-95709502022-10-17 Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone Jevtovic, Violeta Alshammari, Njood Latif, Salman Alsukaibi, Abdulmohsen Khalaf Dhahi Humaidi, Jamal Alanazi, Tahani Y. A. Abdulaziz, Fahad Matalka, Samah I. Pantelić, Nebojša Đ. Marković, Milica Rakić, Aleksandra Dimić, Dušan Molecules Article New Ni (II) and Cu (II) complexes with pyridoxal-semicarbazone were synthesized and their structures were solved by X-ray crystallography. This analysis showed the bis-ligand octahedral structure of [Ni(PLSC-H)(2)]·H(2)O and the dimer octahedral structure of [Cu(PLSC)(SO(4))(H(2)O)](2)·2H(2)O. Hirshfeld surface analysis was employed to determine the most important intermolecular interactions in the crystallographic structures. The structures of both complexes were further examined using density functional theory and natural bond orbital analysis. The photocatalytic decomposition of methylene blue in the presence of both compounds was investigated. Both compounds were active toward E. coli and S. aureus, with a minimum inhibition concentration similar to that of chloramphenicol. The obtained complexes led to the formation of free radical species, as was demonstrated in an experiment with dichlorofluorescein-diacetate. It is postulated that this is the mechanistic pathway of the antibacterial and photocatalytic activities. Cyclic voltammograms of the compounds showed the peaks of the reduction of metal ions. A molecular docking study showed that the Ni(II) complex exhibited promising activity towards Janus kinase (JAK), as a potential therapy for inflammatory diseases, cancers, and immunologic disorders. MDPI 2022-09-26 /pmc/articles/PMC9570950/ /pubmed/36234859 http://dx.doi.org/10.3390/molecules27196322 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
Jevtovic, Violeta
Alshammari, Njood
Latif, Salman
Alsukaibi, Abdulmohsen Khalaf Dhahi
Humaidi, Jamal
Alanazi, Tahani Y. A.
Abdulaziz, Fahad
Matalka, Samah I.
Pantelić, Nebojša Đ.
Marković, Milica
Rakić, Aleksandra
Dimić, Dušan
Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone
title Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone
title_full Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone
title_fullStr Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone
title_full_unstemmed Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone
title_short Synthesis, Crystal Structure, Theoretical Calculations, Antibacterial Activity, Electrochemical Behavior, and Molecular Docking of Ni(II) and Cu(II) Complexes with Pyridoxal-Semicarbazone
title_sort synthesis, crystal structure, theoretical calculations, antibacterial activity, electrochemical behavior, and molecular docking of ni(ii) and cu(ii) complexes with pyridoxal-semicarbazone
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9570950/
https://www.ncbi.nlm.nih.gov/pubmed/36234859
http://dx.doi.org/10.3390/molecules27196322
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