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<p>A new copper(II) complex (C1), namely diaquabis(ethylenediamine-κ²N, N′)copper(II) bis(sulfadiazinate), was synthesized from the reaction of sulfadiazine and ethylenediamine with Cu(OAc)<sub>2</sub>·H<sub>2</sub>O in methanol. The complex was characterized by IR, UV–visible spectroscopy, and single-crystal X-ray diffraction (SC-XRD). The crystal structure revealed an octahedral geometry around the copper center, featuring a CuO<sub>2</sub>N<sub>4</sub> coordination core with equivalent Cu–O and Cu–N bond lengths. The structure is stabilized by an extensive network of intermolecular hydrogen-bonding interactions of the O–H···O, O–H···N, and N–H···N types. Hirshfeld surface analysis (HSA) confirmed the significance of these interactions in the crystal packing of C1. Density functional theory (DFT) calculations were performed on sulfadiazine and three Cu(II) complexes; including: hexaaquacopper(II) ([Cu(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>), diaqua-bis(ethylenediamine)copper(II) ([Cu(En)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]<sup>2+</sup>), and tris(ethylenediamine)copper(II) ([Cu(En)<sub>3</sub>]<sup>2+</sup>). All complexes were optimized to geometries characteristic of Jahn–Teller elongation, with axial Cu–ligand bond lengths elongated relative to the equatorial bonds. Furthermore, in silico docking and antibacterial assays demonstrated the antibacterial potential of C1 against Gram-negative (<i>E. coli</i> ATCC 25922, <i>K. pneumoniae</i> ATCC 13883, <i>A. baumannii</i> ATCC 17978) and Gram-positive (<i>L. monocytogenes</i> ATCC 19114) strains.</p> Graphical abstract <p></p>

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Experimental and theoretical studies of a sulfadiazine–ethylenediamine copper(II) complex with promising antibacterial properties

  • 期刊论文

  • 发表日期：

    2026年3月27日

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  • Hamza Athmani,
  • Amal Guerraoui,
  • Erwann Jeanneau,
  • Farouk Boudou,
  • Marrigje Marianne Conradie,
  • Jeanet Conradie,
  • Amani Direm,
  • Ahcene Keziz,
  • Amel Djedouani,
  • Abdenour Guerraoui

摘要

A new copper(II) complex (C1), namely diaquabis(ethylenediamine-κ²N, N′)copper(II) bis(sulfadiazinate), was synthesized from the reaction of sulfadiazine and ethylenediamine with Cu(OAc)2·H2O in methanol. The complex was characterized by IR, UV–visible spectroscopy, and single-crystal X-ray diffraction (SC-XRD). The crystal structure revealed an octahedral geometry around the copper center, featuring a CuO2N4 coordination core with equivalent Cu–O and Cu–N bond lengths. The structure is stabilized by an extensive network of intermolecular hydrogen-bonding interactions of the O–H···O, O–H···N, and N–H···N types. Hirshfeld surface analysis (HSA) confirmed the significance of these interactions in the crystal packing of C1. Density functional theory (DFT) calculations were performed on sulfadiazine and three Cu(II) complexes; including: hexaaquacopper(II) ([Cu(H2O)6]2+), diaqua-bis(ethylenediamine)copper(II) ([Cu(En)2(H2O)2]2+), and tris(ethylenediamine)copper(II) ([Cu(En)3]2+). All complexes were optimized to geometries characteristic of Jahn–Teller elongation, with axial Cu–ligand bond lengths elongated relative to the equatorial bonds. Furthermore, in silico docking and antibacterial assays demonstrated the antibacterial potential of C1 against Gram-negative (E. coli ATCC 25922, K. pneumoniae ATCC 13883, A. baumannii ATCC 17978) and Gram-positive (L. monocytogenes ATCC 19114) strains.

Graphical abstract