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

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.