Theoretical Studies of Copper(II) Hydroxamates: Structural, HOMO–LUMO, NBO Analysis and Docking Study Against SARS-CoV-2

Abstract

The geometry of bis(phenylacetohydroxamato)copper(II) and bis(3-aminoacetohydroxamato)copper(II) was computed by the UPBEPBE basic set. The HOMO–LUMO energies and NBO charges were computed for the ligand as well as the complexes. The optimized ΔE (E_LUMO–E_HOMO) values of phenylacetohydroxamate anion, bis(phenylacetohydroxamato)copper(II), 3-aminoacetohydroxamate anion and bis(3-aminoacetohydroxamato)copper(II) were obtained at 2.72, –0.01, 2.61, and 1.22 eV, respectively. The theoretical vibrational frequencies, ¹H NMR and ¹³C NMR spectra were computed. The docking study was done against the receptor of SARS-CoV-2 (7KMB). The interactions between receptor and ligands and complexes, their binding affinity value, were computed. The potassium phenylacetohydroxamate, bis(phenylacetohydroxamato)copper(II), potassium 3-aminoacetohydroxamate and bis(3-aminoacetohydroxamato)copper(II) were binding affinity values at –7.1, –8.9, –5.4, and –9.3 kcal/mol respectively.