[Cu(dipicolinoylamide)(NO3)(H2O)] 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 CuNO3 center dot 3H(2)O and formed the corresponding complex [Cu(dipicolinoylamide)(NO3)(H2O)]. 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) angstrom, b = 7.5173(6), c = 17.738(2) angstrom, alpha = 90.00 degrees, beta = 91.368(1)degrees, gamma = 90.00 degrees, V = 1370.1(2) angstrom 3, 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. (C) 2021 Published by Elsevier B.V.

Automated summary

The new N-picolinoylpicolinlamide was synthesized for the first time and its copper complex crystal structure was determined by X-ray analysis, showing a distorted octahedral geometry. DFT calculations and molecular docking studies indicated the binding nature and affinity of the synthesized compounds with different receptors, followed by in silico ADMET predictions.