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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...

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Detalles Bibliográficos
Autores principales: Abdel-Rahman, Laila H., Basha, Maram T., Al-Farhan, Badriah Saad, Shehata, Mohamed R., Mohamed, Shaaban K., Ramli, Youssef
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Published by Elsevier B.V. 2022
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
Descripción
Sumario: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.