Synthesis, electronic and vibrational properties, solvation effects, ADME and cytotoxic assay of aqua-(1,10-phenanthroline)-tyrosinato-copper(II) nitrate dihydrate complex: experimental and theoretical studies

The present work reports the antitumor activity and a comprehensive study of the Cu(II) complex with 1,10-phenanthroline and l-tyrosine, synthesized by slow solvent evaporation method. X-ray powder diffraction (XRPD) showed that the complex crystallizes in a monoclinic structure with P2₁/c-space group. All IR- and Raman-active bands were assigned and vibrational properties were evaluated under solvation effects from quantum chemical calculations using density functional theory (DFT). Additionally, optimized geometry, electrostatic potential surface, spatial distribution, and energies of molecular orbitals HOMO and LUMO, as well as chemical reactivity indexes, were obtained using PBE1PBE theoretical level. Antitumor activity of the complex was evaluated through cytotoxic tests in vitro in tumor cell lines PC3 and SNB-19, presenting IC₅₀ equal to 1.5 μM and 2.9 μM, respectively. Additionally, ADME parameters were evaluated to study the drug-like properties of the synthesized complex. Therefore, our findings suggest that the complex presents a promising antitumor activity, with the potential to be used in cancer chemotherapy treatment.