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<p>A novel thiocyanic-cobalt(II) complex, [Co(NCS)<sub>4</sub>(C<sub>6</sub>H<sub>15</sub>N<sub>2</sub>)<sub>2</sub>], was successfully synthesized by reacting CoCl2·6H2O with 1-Ethylpiperazine and KSCN via an ambient temperature evaporation method. The complex was thoroughly characterized using a suite of experimental and computational techniques, including Single Crystal X-ray Diffraction SC-XRD, FTIR}$ and UV-Vis spectroscopy, ATG-ATD/DSC thermal analysis, Hirshfeld Surface Analysis HSA, impedance spectroscopy, and biological assays (antimicrobial activity and molecular docking). SC-XRD revealed that the complex crystallizes in the monoclinic system with the P2<sub>1</sub> space group, featuring a tetrahedral Co(II) coordination environment. HSA confirms that the structure is primarily stabilized by strong N—H…S hydrogen bonds. UV-Vis and FTIR analyses were consistent with the crystal structure, while thermal analysis demonstrated stability up to 28&#xa0;°C before decomposition in the [28–600]°Crange.Crucially, impedance spectroscopy revealed fascinating electrical behavior, yielding a high AC conductivity of 1.2 10<sup>− 4</sup>S/cm at 450&#xa0;K, which strongly suggests the complex is a promising component for electronic chip applications under specific conditions. Furthermore, the complex exhibits significant dual biological activity: molecular docking against the malaria protein 7F3Y confirmed a stable and specific interaction with a remarkable binding affinity of -8.5&#xa0;kcal/mol. In parallel, the complex displayed potent antimicrobial activity, notably acting as an inhibitor against Staphylococcus aureus with a minimum inhibitory concentration MIC of 3.125&#xa0;g/mL. These combined findings position the [Co(NCS)<sub>4</sub>(C<sub>6</sub>H<sub>15</sub>N<sub>2</sub>)<sub>2</sub>] complex as a versatile, multi-functional material with strong potential in both electronics and pharmaceutical development.</p>

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New cobalt(II) complex of 1-ethylpiperazine: syntheses, crystal structure characterization, Hirshfeld analysis and molecular docking studies for a promising anti-malaria agent

  • 期刊论文

  • 发表日期：

    2026年1月5日

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  • Malek Essassi,
  • Jawher Makhlouf,
  • Musa Runde,
  • Arto Valkonen,
  • Wajda Smirani Sta

摘要

A novel thiocyanic-cobalt(II) complex, [Co(NCS)4(C6H15N2)2], was successfully synthesized by reacting CoCl2·6H2O with 1-Ethylpiperazine and KSCN via an ambient temperature evaporation method. The complex was thoroughly characterized using a suite of experimental and computational techniques, including Single Crystal X-ray Diffraction SC-XRD, FTIR}$ and UV-Vis spectroscopy, ATG-ATD/DSC thermal analysis, Hirshfeld Surface Analysis HSA, impedance spectroscopy, and biological assays (antimicrobial activity and molecular docking). SC-XRD revealed that the complex crystallizes in the monoclinic system with the P21 space group, featuring a tetrahedral Co(II) coordination environment. HSA confirms that the structure is primarily stabilized by strong N—H…S hydrogen bonds. UV-Vis and FTIR analyses were consistent with the crystal structure, while thermal analysis demonstrated stability up to 28 °C before decomposition in the [28–600]°Crange.Crucially, impedance spectroscopy revealed fascinating electrical behavior, yielding a high AC conductivity of 1.2 10− 4S/cm at 450 K, which strongly suggests the complex is a promising component for electronic chip applications under specific conditions. Furthermore, the complex exhibits significant dual biological activity: molecular docking against the malaria protein 7F3Y confirmed a stable and specific interaction with a remarkable binding affinity of -8.5 kcal/mol. In parallel, the complex displayed potent antimicrobial activity, notably acting as an inhibitor against Staphylococcus aureus with a minimum inhibitory concentration MIC of 3.125 g/mL. These combined findings position the [Co(NCS)4(C6H15N2)2] complex as a versatile, multi-functional material with strong potential in both electronics and pharmaceutical development.