Metal complexes of thiosemicarbazones derived by 2-quinolones with Cu(I), Cu(II) and Ni(II); Identification by NMR, IR, ESI mass spectra and in silico approach as potential tools against SARS-CoV-2

Substituted thiosemicarbazones derived by 2-quinolone were synthesized to investigate their complex-ation capability towards Cu(I), Cu(II) and Ni(II) salts. The structure of the complexes was established by ESI, IR and NMR spectra in addition to elemental analyses. Monodetate Cu(I) quinoloyl-substituted ligands were observed, whereas Ni(II) and Cu(II) formed bidentate-thiosemicarbazone derived by 2-quinolones. Subsequently, molecular docking was used to evaluate each analog's binding affinity as well as the inhi-bition constant (ki) to RdRp complex of SARS-CoV-2. Docking results supported the ability of the tested complexes that potentially inhibit the RdRp of SARSCov-2 show binding energy higher than their cor-responding ligands. Additionally, ADMET prediction revealed that some compounds stratify to Lipinski's rule, indicating a good oral absorption, high bioavailability good permeability, and transport via biological membranes. Therefore, these metals-based complexes are suggested to be potentially good candidates as anti-covid agents.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

Substituted thiosemicarbazones derived by 2-quinolone were synthesized and their complexation capability towards Cu(I), Cu(II) and Ni(II) salts was investigated. The structures of the complexes were determined and molecular docking studies showed potential inhibitory activity against SARS-CoV-2 RdRp. Moreover, ADMET prediction indicated favorable drug-like properties for these metal-based complexes.