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Cancer remains a leading cause of morbidity and mortality worldwide. Chemotherapy with antitumor drugs is the most common treatment, but its effectiveness is often limited by toxicity and damage to healthy cells. Nanotubes, owing to their unique geometric and mechanical properties, have emerged as promising nanocarriers for targeted drug delivery. In this study, we employed a continuum modeling approach with the 6–12 Lennard–Jones potential to investigate the encapsulation of 5-Fluorouracil (5-FU), a widely used anticancer drug, in single-walled carbon, silicon, and boron nitride nanotubes. Interaction energies and equilibrium positions were computed to determine the most suitable nanotube type and size for efficient drug encapsulation.
Our results indicate that the optimal radii for 5-FU encapsulation are approximately 6.08 Å, 5.98 Å, and 6.05 Å for carbon, silicon, and boron nitride nanotubes, respectively. The corresponding interaction energies of −16.55, −17.81, and −18.20 kcal/mol suggest favorable drug-nanotube interactions across all three materials. These findings provide insights into the design of nanotube-based drug delivery systems, highlighting how the choice of nanotube material and size can influence drug loading efficiency. This study demonstrates the potential of computational approaches to guide the development of more effective and selective anticancer therapies.