DFT investigation of 5-fluorouracil interactions with aluminum and gallium-doped SWCNTs (8,8): enhanced drug delivery potential

Carbon nanotubes (CNTs) have gained considerable attention in drug delivery applications due to their high surface area and exceptional electronic and mechanical properties. Doping CNTs with metals like aluminum (Al) and gallium (Ga) can modify their electronic, chemical, and stability characteristics, enhancing their suitability for drug delivery. This study investigates the interaction of the drug molecule 5-fluorouracil (5-FU) with pristine and doped (8,8) CNTs using density functional theory (DFT) calculations with the B3LYP functional and the 6-31 G basis set. The results reveal significant changes in the electronic properties after doping. Aluminum doping increases the energy gap, reducing system reactivity, while gallium doping decreases the energy gap, promoting stronger interactions with the drug. Aluminum doping improves the structural stability of CNTs with 5-FU, whereas gallium enhances the chemical potential and hardness, favoring interactions with the drug molecule. In conclusion, aluminum- and gallium-doped CNTs exhibit different behaviors in drug interactions, allowing for optimization of targeted drug delivery systems. Based on energy gap, chemical potential, and chemical hardness values, both doping types can enhance drug delivery properties, with the specific doping choice dependent on the therapeutic application.