Encapsulation of anticancer drugs into carbon nanotubes: Heuristic algorithm approach and mathematical model.

This research combines mathematical derivation and optimization techniques to investigate the non-covalent encapsulation of chemotherapy drugs (fluorouracil, proflavine, methylene blue, and doxorubicin) within carbon nanotubes, aiming to improve targeted drug delivery in cancer therapy. We derive analytical expression for the interaction energy between an atom and an infinite cylinder, and utilize the U-NSGA-III algorithm to optimize the system's energy by varying molecular positions and tube radius. Optimal tube radii for single- and dual-drug encapsulations are determined. Fixing the tube radius at 10 Å and varying the number of drug molecules, we observe that the shortest distance from the drug's center of mass to the tube wall is independent of the number of encapsulated molecules, depending only on the drug type. Moreover, equilibrium configurations exhibit two primary patterns, clustering near the tube wall or dispersion around the circumference, suggesting potential control mechanisms for drug release kinetics. This hybrid approach, integrating analytical and computational methods, significantly reduces computational cost, providing a foundation for studying drug-nanocarrier interactions, ultimately accelerating the development of more effective and targeted cancer treatments.