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
JOURNAL OF MOLECULAR STRUCTURE(2022)
Abstract
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.
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Key words
2-Quinolones,Thiosemicarbazones,Cu(I),Ni (II) and Cu(II) salts,Monodentate,Bidentate,ESI,NMR,Molecular docking,Anti-Covid agents
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