Theoretical study of 2D cancer drug nanocarriers based on calcium chloride

This study aims to use two-dimensional nanocarriers composed of cisplatin and fluorouracil molecules adsorbed on the surface of calcium chloride crystals. We found that cisplatin molecules release an alkaline ammonia molecule, neutralizing the acidic environment of cancerous tumors through acid-base interactions. This behavior is similar to the enzyme urease, which has shown good results in cancer treatment. The compounds cisplatin/CaCl₂(100), fluorouracil/CaCl₂(100), and cisplatin/CaCl₂(110) exhibited a wavy geometric structure, enhancing their efficiency as promising nanocarriers for drug delivery. This work allows future studies to focus on the experimental validation of these results and on the evaluation of their biological interactions for clinical applications.

The calculations were performed using the Quantum ESPRESSO software and density functional theory (DFT). The model compounds were optimized using the PBE functional combined with the vdw-DF3 functional to correct for dispersion forces in van der Waals interactions. The calcium chloride crystal was cut using VESTA software.