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<p>The organic-inorganic hybrid material [ZnCl<sub>2</sub>(HAEP)]<sub>2</sub>[ZnCl<sub>4</sub>] (AEP = 1-piperazineethanamine) was synthesized by reacting ZnCl<sub>2</sub> with <i>N</i>-aminoethyl-piperazine in an EtOH/HCl solution. Single-crystal X-ray diffraction confirmed its salt-like structure, featuring two distinct Zn(II) complexes with tetrahedral coordination geometries. Hirshfeld surface analysis revealed intermolecular hydrogen bonds and short contacts, stabilizing the crystal packing. Density functional theory (DFT) calculations provided insights into the electronic structure, reactivity, and stability of the compound, showing excellent agreement with experimental data. Spectroscopic studies, including FT-IR and UV-vis, further characterized the material, assigning vibrational modes and charge-transfer transitions. Molecular docking studies evaluated the compound’s potential as an inhibitor against microbial targets: <i>Aspergillus fumigatus</i> (N-myristoyl transferase, PDB: 4QBJ), <i>Mycobacterium tuberculosis</i> (polyketide synthase 13-thioesterase, PDB: 7VJT), and human coronavirus (spike glycoprotein, PDB: 6OHW). While the binding affinities confirmed by the Rerank scores − 90.0227&#xa0;kcal/mol (7VJT) and − 58.7396&#xa0;kcal/mol (6OHW) were outstanding in inhibiting the target proteins with significant conventional hydrogen interactions, suggesting its potential for further optimization as a therapeutic exploration. This work highlights the structural and electronic properties of [ZnCl<sub>2</sub>(HAEP)]<sub>2</sub>[ZnCl<sub>4</sub>] and its promise as a multifunctional hybrid material for biomedical applications.</p>

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Zinc-based aminoethyl-piperazine (AEP) hybrid complex: X-ray diffraction, spectroscopic studies, density functional theory (DFT) calculations, and in silico molecular docking

  • 期刊论文

  • 发表日期：

    2026年2月16日

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  • Wijdene Nbili,
  • Axel Klein,
  • Hitler Louis,
  • Emmanuel Samuel,
  • Werner Kamisky,
  • Chérif Ben Nasr,
  • Kamel Kaabi

摘要

The organic-inorganic hybrid material [ZnCl2(HAEP)]2[ZnCl4] (AEP = 1-piperazineethanamine) was synthesized by reacting ZnCl2 with N-aminoethyl-piperazine in an EtOH/HCl solution. Single-crystal X-ray diffraction confirmed its salt-like structure, featuring two distinct Zn(II) complexes with tetrahedral coordination geometries. Hirshfeld surface analysis revealed intermolecular hydrogen bonds and short contacts, stabilizing the crystal packing. Density functional theory (DFT) calculations provided insights into the electronic structure, reactivity, and stability of the compound, showing excellent agreement with experimental data. Spectroscopic studies, including FT-IR and UV-vis, further characterized the material, assigning vibrational modes and charge-transfer transitions. Molecular docking studies evaluated the compound’s potential as an inhibitor against microbial targets: Aspergillus fumigatus (N-myristoyl transferase, PDB: 4QBJ), Mycobacterium tuberculosis (polyketide synthase 13-thioesterase, PDB: 7VJT), and human coronavirus (spike glycoprotein, PDB: 6OHW). While the binding affinities confirmed by the Rerank scores − 90.0227 kcal/mol (7VJT) and − 58.7396 kcal/mol (6OHW) were outstanding in inhibiting the target proteins with significant conventional hydrogen interactions, suggesting its potential for further optimization as a therapeutic exploration. This work highlights the structural and electronic properties of [ZnCl2(HAEP)]2[ZnCl4] and its promise as a multifunctional hybrid material for biomedical applications.