Synthesis and Experimental-Computational Characterization of a Copper/Vanadium Compound with Potential Anticancer Activity

Cancer represents a major worldwide public health problem. While significant advances in different fronts are being made to combat the disease, the development of new metal-based drugs with cytotoxic capabilities is of high relevance. This work presents a heterobimetallic molecule comprising two moieties with a structure similar to Casiopeina II-gly. One of them has a cyclotetravanadate anion that functions as an inorganic bridge coordinating two Cu (II) atoms resulting in a hexanuclear [Cu(phen)(Gly)-mu 2-V4O12-Cu(phen)(Gly)](2-)complex, which is counterbalanced by two isolated [Cu(phen)(Gly)(H2O)](1+)cations. Ten water molecules arranged in two sets of five-member chains also play an essential role in the 3D supramolecular structure of the compound. The molecule was designed to provide Cu and V, two metals with proven anticancer capabilities in the same molecular structure. The compound was synthesized and characterized by elemental analysis; visible, FTIR, and Raman spectroscopies;V-51 Nuclear Magnetic Resonance; cyclic voltammetry; and monocrystalline X-ray diffraction. The structural, spectroscopic, and electronic properties of the compound were calculated through the density functional theory (DFT) using the Minnesota functional M06-2X and the Def2TZVP/LANL2TZ(f) basis sets with an effective core potential (ECP) for metals. Noncovalent interactions were analyzed using a natural population analysis (NPA) and Hirshfeld surfaces. The compound upon dissociation provides two metals that can interact with important biological targets in a variety of cancer cell models.