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.
Highlights
The synthesis of metallodrugs for cancer treatment has been rising due to its substantial success in the last decade [1,2]
We recently reported the synthesis and theoretical–experimental characterization of two compounds resulting from our quest to complete the family of copper cyclo-tetravanadate complexes
In our search to provide vanadium complexes that mimic the interactions of decavanadates and cyclo-tetravanadates with side-chain groups of proteins with positive or hydrogen-bond donor amino acids, the series of amino acids studied has been expanded to L-glutamine
Summary
The synthesis of metallodrugs for cancer treatment has been rising due to its substantial success in the last decade [1,2]. About 195,499 new cases and 90,222 deaths were estimated in Mexico in 2020, with a higher prevalence of breast cancer, followed by prostate cancer with 15.3% and 13.7%, respectively [3]. While several drugs containing metals based on gold, ruthenium, gallium, titanium, iron, and copper are in preclinical and clinical phase I and II trials [5,6], the most effective antitumor agents used in clinical practice remain cis-platinum and second- and third-generation platinum coordination compounds (carboplatin, oxaliplatin, and picoplatin). Endogenous metal-based antitumor drugs (Co, Cu, Zn, and Fe) are less toxic than platinum analogs and display promising pharmacological properties [9,10]
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