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Abstract <p>A series of copper nitrate complexes with 3-benzylidene-1-pyrroline (L<sub>H</sub>) and its derivatives [3-(4-chlorobenzylidene)-1-pyrroline (L<sub>Cl</sub>), 3-(4-bromobenzylidene)-1-pyrroline (L<sub>Br</sub>), and 3-(4-methoxybenzylidene)-1-pyrroline (L<sub>OMe</sub>)] was synthesized: [Cu(H<sub>2</sub>O)<sub>2</sub>(L<sub>H</sub>)<sub>2</sub>(NO<sub>3</sub>)<sub>2</sub>] (<b>I</b><sub>H</sub>), [Cu(L<sub>Cl</sub>)<sub>2</sub>(NO<sub>3</sub>)<sub>2</sub>] (<b>II</b><sub>Cl</sub>), [Cu(L<sub>Br</sub>)<sub>2</sub>(NO<sub>3</sub>)<sub>2</sub>] (<b>II</b><sub>Br</sub>), and [Cu(L<sub>OMe</sub>)<sub>2</sub>(NO<sub>3</sub>)<sub>2</sub>] (<b>II</b><sub>OMe</sub>). The obtained coordination compounds were characterized by X-ray diffraction, IR spectroscopy, and CHN analysis. UV/Vis spectra of the complexes in solutions were studied. The structure and crystal packing of the complexes were analyzed in detail, and the main structuring non-covalent interactions in the crystals were identified. The interaction of synthesized coordination compounds with the HER2 (human epidermal growth factor receptor) was investigated using molecular docking.</p>

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Synthesis, Study of the Structure, and Molecular Docking of Cu(II) Coordination Compounds with 3-Benzylidene-1-pyrrolines

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • O. V. Zvereva,
  • M. A. Shmelev,
  • E. S. Bazhina,
  • Yu. K. Voronina,
  • I. L. Eremenko

摘要

Abstract

A series of copper nitrate complexes with 3-benzylidene-1-pyrroline (LH) and its derivatives [3-(4-chlorobenzylidene)-1-pyrroline (LCl), 3-(4-bromobenzylidene)-1-pyrroline (LBr), and 3-(4-methoxybenzylidene)-1-pyrroline (LOMe)] was synthesized: [Cu(H2O)2(LH)2(NO3)2] (IH), [Cu(LCl)2(NO3)2] (IICl), [Cu(LBr)2(NO3)2] (IIBr), and [Cu(LOMe)2(NO3)2] (IIOMe). The obtained coordination compounds were characterized by X-ray diffraction, IR spectroscopy, and CHN analysis. UV/Vis spectra of the complexes in solutions were studied. The structure and crystal packing of the complexes were analyzed in detail, and the main structuring non-covalent interactions in the crystals were identified. The interaction of synthesized coordination compounds with the HER2 (human epidermal growth factor receptor) was investigated using molecular docking.