Tailored Surface Functionalization of AlN Nanotubes for 5-Fluorouracil Adsorption and Encapsulation: A First-Principles and Molecular Dynamics Study

Key Points

• The study aims to optimize the functionalization of AlN nanotubes for effective drug delivery.
• Utilized molecular dynamics simulations to evaluate the adsorption of 5-fluorouracil.
• Analyzed the effects of surface functionalization using sorbic acid on drug encapsulation.
• Conducted a first-principles approach to assess biocompatibility and efficiency.
• Demonstrated enhanced adsorption capacity of 5-fluorouracil when using functionalized AlN nanotubes.
• Showed significant improvements in drug encapsulation efficiency with sorbic acid functionalization.