Walid Iken, Hayat EL Ouafy, Mouna Aamor, Loubna Halil, Mouad Boutkbout Nait Moudou, Soukaina Naciri, Mohamed Reda Chriyaa, Tarik EL Ouafy
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Theoretical study of 2D cancer drug nanocarriers based on calcium chloride
Context
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.
Methods
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.
期刊介绍：
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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