Synthesis, Structure and Modeling of Antitumor Activity of Cu(II) Complexes Based on Acenaphthenequinone Bis-Pyrimidylhydrazone

Abstract Bis-hetarylhydrazone, a condensation product of 2-hydrazino-4,6-dimethylpyrimidine and acenaphthenequinone, was synthesized. Based on it, unsymmetrical distorted square-planar Cu(II) complexes [Cu(H2L)X]X (X = Cl–, Br–) and [Cu(H2L)H2O]Y2, (Y = NO3–, ClO4–) were obtained. The structure and properties of the prepared compounds were established by elemental analysis, ¹H NMR, IR, electronic spectroscopy, quantum-chemical modeling and X-ray diffraction analysis. The antitumor activity of Cu(II) complexes were studied in silico (ADMET and molecular docking). The binding energies of the synthesized compounds with biological targets—VEGFR-2 receptor and a DNA molecule fragment — were calculated.