No abstract

Over the last decade, therapeutic metallodrugs have become substantially effective in the treatment of cancer. Thus, developing new effective anticancer drugs is a significant research area against the continuing increase in cancers worldwide. In the search for heterobimetallic prodrugs containing V/Cu, a new cyclo-tetravanadate was synthesized and characterized by UV-visible and FTIR spectroscopies and single-crystal X-ray diffraction. L-Glutamine and 1,10-phenanthroline allow the crystallization of [Cu(L-Gln)(phen)(H2O)]4[V4O12]∙8(H2O) (1), in which the cyclo-tetravanadate acts as a free anion. Density functional theory (DFT) calculations were carried out to characterize the frontier molecular orbitals and molecular electrostatic potential. Global reactivity indexes were calculated and analyzed to give insight into the cyclo-tetravanadate anion and complex counterions interactions. Also, using Bader’s theory of atoms in molecules (AIM), non-covalent interactions were analyzed. Docking analysis with the Casiopeina-like complex resulting from the hydrolysis of compound 1 provided insights into these complex potential anticancer activities by interacting with DNA/tRNA via H-bonds and hydrophobic interactions. The release of both components could act together or separately, acting as prodrugs with potential dual antineoplastic activities.

Transition metal-based compounds have shown promising uses as therapeutic agents. Among their unique characteristics, these compounds are suitable for interaction with specific biological targets, making them important potential drugs to treat various diseases. Copper compounds, of which Casiopeinas® are an excellent example, have shown promising results as alternatives to current cancer therapies, in part because of their intercalative properties with DNA. Vanadium compounds have been extensively studied for their pharmacological properties and application, mostly in diabetes, although recently, there is a growing interest in testing their activity as anti-cancer agents. In the present work, two compounds, [Cu(Metf)(bipy)Cl]Cl·2H2O and [Cu(Impy)(Gly)(H2O)]VO3, were obtained and characterized by visible and FTIR spectroscopies, single-crystal X-ray diffraction, and theoretical methods. The structural and electronic properties of the compounds were calculated through the density functional theory (DFT) using the Austin–Frisch–Petersson functional with dispersion APFD, and the 6-311 + G(2d,p) basis set. Non-covalent interactions were analyzed using Hirshfeld surface analysis (HSA) and atom in molecules analysis (AIM). Additionally, docking analysis to test DNA/RNA interactions with the Casiopeina-like complexes were carried out. The compounds provide metals that can interact with critical biological targets. In addition, they show interesting non-covalent interactions that are responsible for their supramolecular arrangements.

One-dimensional supramolecular structure with [H2V10O28]4− units was synthesized and experimental-theoretical characterized as potential releasing prodrug of the decavanadate ion.

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)-µ2-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; 51V 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.