[Cu(dipicolinoylamide)(NO₃)(H₂O)] as anti-COVID-19 and antibacterial drug candidate: Design, synthesis, crystal structure, DFT and molecular docking.

ABSTRACT: 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 CuNO₃·3H₂O 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 = 90.00°, 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 af

SUBMITTER: Abdel-Rahman LH 

PROVIDER: S-EPMC9640988 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature