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Abstract <p>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 Δ<i>E</i> (<i>E</i><sub>LUMO</sub>–<i>E</i><sub>HOMO</sub>) 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, <sup>1</sup>H NMR and <sup>13</sup>C 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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年9月1日

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  • Parul Chauhan,
  • Deepika Sharma,
  • Vineet Kumar Choudhary

摘要

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 (ELUMO–EHOMO) 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.