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Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes
Two new complexes of Co(II) and Zn(II) 2-chlorobenzoate (2-ClBA) with 3-cyanopyridine (CNP) of the general formula [Co(2-ClBA)(2)(CNP)(2)(H(2)O)(2)] and [Zn(2-ClBA)(2)(CNP)(2)(H(2)O)(2)] were synthesized. The structures of the complexes were characterized by single crystal XRD and FT-IR and NMR spec...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier B.V.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8556650/ https://www.ncbi.nlm.nih.gov/pubmed/34744184 http://dx.doi.org/10.1016/j.molstruc.2021.131825 |
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author | Öztürkkan, Füreya Elif Özdemir, Mücahit Akbaba, Giray Buğra Sertçelik, Mustafa Yalçın, Bahattin Necefoğlu, Hacali Hökelek, Tuncer |
author_facet | Öztürkkan, Füreya Elif Özdemir, Mücahit Akbaba, Giray Buğra Sertçelik, Mustafa Yalçın, Bahattin Necefoğlu, Hacali Hökelek, Tuncer |
author_sort | Öztürkkan, Füreya Elif |
collection | PubMed |
description | Two new complexes of Co(II) and Zn(II) 2-chlorobenzoate (2-ClBA) with 3-cyanopyridine (CNP) of the general formula [Co(2-ClBA)(2)(CNP)(2)(H(2)O)(2)] and [Zn(2-ClBA)(2)(CNP)(2)(H(2)O)(2)] were synthesized. The structures of the complexes were characterized by single crystal XRD and FT-IR and NMR spectroscopy and Mass Spectrometry (MALDI-TOF MS) methods. Mononuclear complexes exhibit octahedral coordination. In addition, Hirshfeld surface analysis was performed to determine non-covalent interactions in crystal packing. The geometry optimization of the molecules was carried out using the LANL2DZ level of theory of the DFT method and the obtained findings were confirmed by comparing with the data obtained from the single crystal X-ray diffraction method. The theoretical and experimental bond angles and lengths are very close to each other. The effectiveness of the complexes against SARS-CoV-2 enzymes was investigated in silico using the molecular docking method, and a binding score of -8.0 kcal/mol on NSP16 of complex 1 as an inhibitor was obtained. To investigate the drug potential of the complexes, their pharmacokinetic and toxicokinetic properties were estimated by ADMET calculations. |
format | Online Article Text |
id | pubmed-8556650 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Elsevier B.V. |
record_format | MEDLINE/PubMed |
spelling | pubmed-85566502021-11-01 Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes Öztürkkan, Füreya Elif Özdemir, Mücahit Akbaba, Giray Buğra Sertçelik, Mustafa Yalçın, Bahattin Necefoğlu, Hacali Hökelek, Tuncer J Mol Struct Article Two new complexes of Co(II) and Zn(II) 2-chlorobenzoate (2-ClBA) with 3-cyanopyridine (CNP) of the general formula [Co(2-ClBA)(2)(CNP)(2)(H(2)O)(2)] and [Zn(2-ClBA)(2)(CNP)(2)(H(2)O)(2)] were synthesized. The structures of the complexes were characterized by single crystal XRD and FT-IR and NMR spectroscopy and Mass Spectrometry (MALDI-TOF MS) methods. Mononuclear complexes exhibit octahedral coordination. In addition, Hirshfeld surface analysis was performed to determine non-covalent interactions in crystal packing. The geometry optimization of the molecules was carried out using the LANL2DZ level of theory of the DFT method and the obtained findings were confirmed by comparing with the data obtained from the single crystal X-ray diffraction method. The theoretical and experimental bond angles and lengths are very close to each other. The effectiveness of the complexes against SARS-CoV-2 enzymes was investigated in silico using the molecular docking method, and a binding score of -8.0 kcal/mol on NSP16 of complex 1 as an inhibitor was obtained. To investigate the drug potential of the complexes, their pharmacokinetic and toxicokinetic properties were estimated by ADMET calculations. Elsevier B.V. 2022-02-15 2021-10-30 /pmc/articles/PMC8556650/ /pubmed/34744184 http://dx.doi.org/10.1016/j.molstruc.2021.131825 Text en © 2021 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 Öztürkkan, Füreya Elif Özdemir, Mücahit Akbaba, Giray Buğra Sertçelik, Mustafa Yalçın, Bahattin Necefoğlu, Hacali Hökelek, Tuncer Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes |
title | Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes |
title_full | Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes |
title_fullStr | Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes |
title_full_unstemmed | Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes |
title_short | Synthesis, crystal structure, potential drug properties for Coronavirus of Co(II) and Zn(II) 2-chlorobenzoate with 3-cyanopyridine complexes |
title_sort | synthesis, crystal structure, potential drug properties for coronavirus of co(ii) and zn(ii) 2-chlorobenzoate with 3-cyanopyridine complexes |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8556650/ https://www.ncbi.nlm.nih.gov/pubmed/34744184 http://dx.doi.org/10.1016/j.molstruc.2021.131825 |
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