[Cu(Dipicolinoylamide)(NO 3)(H 2O)] as Anti-COVID-19 and Antibacterial Drug Candidate: Design, Synthesis, Crystal Structure, DFT and Molecular Docking

Abdel-Rahman, Laila Basha Maram Al-Farhan Badriah Saad Shehata Mohamed Mohamed Shaaban Ramli Youssef

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)(NO3)(H2O)]. The crystal structure of the obtained complex was determined by x-ray structure. The complex crystallizes in space group P21/n, a = 10.2782(9) Å, b =7.5173(6) Å, c = 17.738(2) Å, α = 90.00º, β = 91.368(1)º, γ = 90.00º, 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).