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[Cu(dipicolinoylamide)(NO(3))(H(2)O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking
For first time the new N-picolinoypicolinlamide was obtained as in situ ligand during the reaction of 2,4,6-ris(2-pyridyl)-,3,5-triazine with aqueous solution of CuNO(3)·3H(2)O and formed the corresponding complex [Cu(dipicolinoylamide)(NO(3))(H(2)O)]. The crystal structure of the obtained complex w...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Published by Elsevier B.V.
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9640988/ https://www.ncbi.nlm.nih.gov/pubmed/36406284 http://dx.doi.org/10.1016/j.molstruc.2021.131348 |
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author | Abdel-Rahman, Laila H. Basha, Maram T. Al-Farhan, Badriah Saad Shehata, Mohamed R. Mohamed, Shaaban K. Ramli, Youssef |
author_facet | Abdel-Rahman, Laila H. Basha, Maram T. Al-Farhan, Badriah Saad Shehata, Mohamed R. Mohamed, Shaaban K. Ramli, Youssef |
author_sort | Abdel-Rahman, Laila H. |
collection | PubMed |
description | For first time the new N-picolinoypicolinlamide was obtained as in situ ligand during the reaction of 2,4,6-ris(2-pyridyl)-,3,5-triazine with aqueous solution of CuNO(3)·3H(2)O and formed the corresponding complex [Cu(dipicolinoylamide)(NO(3))(H(2)O)]. The crystal structure of the obtained complex was determined by x-ray structure. The complex crystallizes in space group P2(1)/n, a = 10.2782(9) Å, b = 7.5173(6) Å, c = 17.738(2) Å, α = 90.00°, β = 91.368(1)°, γ = 90.00°, V = 1370.1(2) Å3, Z = 4. The copper center has a distorted octahedral geometry. DFT calculations show good agreement between theoretical and X-ray data. The Molecular docking studies were executed to consider the nature of binding and binding affinity of the synthesized compounds with the receptor of COVID-19 main protease viral protein (PDB ID: 6lu7), the receptor of gram –ve bacteria (Escherichia coli, PDB ID: 1fj4) and the receptor of gram +ve bacteria (Staphylococcus aureus, PDB ID: 3q8u and Proteus PDB ID: 5i39) and with human DNA. Finally, in silico ADMET predictions was also examined. |
format | Online Article Text |
id | pubmed-9640988 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Published by Elsevier B.V. |
record_format | MEDLINE/PubMed |
spelling | pubmed-96409882022-11-14 [Cu(dipicolinoylamide)(NO(3))(H(2)O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking Abdel-Rahman, Laila H. Basha, Maram T. Al-Farhan, Badriah Saad Shehata, Mohamed R. Mohamed, Shaaban K. Ramli, Youssef J Mol Struct Article For first time the new N-picolinoypicolinlamide was obtained as in situ ligand during the reaction of 2,4,6-ris(2-pyridyl)-,3,5-triazine with aqueous solution of CuNO(3)·3H(2)O and formed the corresponding complex [Cu(dipicolinoylamide)(NO(3))(H(2)O)]. The crystal structure of the obtained complex was determined by x-ray structure. The complex crystallizes in space group P2(1)/n, a = 10.2782(9) Å, b = 7.5173(6) Å, c = 17.738(2) Å, α = 90.00°, β = 91.368(1)°, γ = 90.00°, V = 1370.1(2) Å3, Z = 4. The copper center has a distorted octahedral geometry. DFT calculations show good agreement between theoretical and X-ray data. The Molecular docking studies were executed to consider the nature of binding and binding affinity of the synthesized compounds with the receptor of COVID-19 main protease viral protein (PDB ID: 6lu7), the receptor of gram –ve bacteria (Escherichia coli, PDB ID: 1fj4) and the receptor of gram +ve bacteria (Staphylococcus aureus, PDB ID: 3q8u and Proteus PDB ID: 5i39) and with human DNA. Finally, in silico ADMET predictions was also examined. Published by Elsevier B.V. 2022-01-05 2021-08-22 /pmc/articles/PMC9640988/ /pubmed/36406284 http://dx.doi.org/10.1016/j.molstruc.2021.131348 Text en © 2021 Published by Elsevier B.V. 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 Abdel-Rahman, Laila H. Basha, Maram T. Al-Farhan, Badriah Saad Shehata, Mohamed R. Mohamed, Shaaban K. Ramli, Youssef [Cu(dipicolinoylamide)(NO(3))(H(2)O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking |
title | [Cu(dipicolinoylamide)(NO(3))(H(2)O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking |
title_full | [Cu(dipicolinoylamide)(NO(3))(H(2)O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking |
title_fullStr | [Cu(dipicolinoylamide)(NO(3))(H(2)O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking |
title_full_unstemmed | [Cu(dipicolinoylamide)(NO(3))(H(2)O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking |
title_short | [Cu(dipicolinoylamide)(NO(3))(H(2)O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking |
title_sort | [cu(dipicolinoylamide)(no(3))(h(2)o)] as anti-covid-19 and antibacterial drug candidate: design, synthesis, crystal structure, dft and molecular docking |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9640988/ https://www.ncbi.nlm.nih.gov/pubmed/36406284 http://dx.doi.org/10.1016/j.molstruc.2021.131348 |
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