Biomedical Applications of Functionalized Carbon Nanotubes in Anticancer Drug Adsorption and Controlled Release

Carbon nanotubes (CNTs) have appeared as promising nanocarriers for advanced anticancer drug delivery due to their high surface area, unique structural properties, and excellent adsorption capability. Inadequate adsorption and uncontrollable release behavior limit traditional anticancer medication delivery methods. Research investigates the biomedical applications of functionalized CNTs for anticancer medication adsorption and controlled release in physiological environments. Carboxyl- and hydroxyl-functionalized CNTs were evaluated as potential nanocarriers to enhance the loading efficiency, aqueous solubility, and targeted delivery of anticancer drugs. Density Functional Theory (DFT) calculations and molecular interaction analyses were employed to examine the adsorption behavior and binding affinity between anticancer drug molecules and functionalized CNT surfaces. Furthermore, Molecular Dynamics (MD) Models and free-energy calculations were utilized to investigate the stability, intermolecular interactions, and release characteristics of drug-loaded CNT systems in aqueous media. Functionalized CNTs exhibited the largest charge transfer (0.196 e) and enhanced adsorption (−67.25 kcal/mol for (Carboxyl-Functionalized Multi-Walled Carbon Nanotubes (MWCNT–COOH)). Superior stability was demonstrated by MD analysis, with a (Root Mean Square Deviation (RMSD) 0.26 nm, a Solvent Accessible Surface Area (SASA) 19.6 nm². At pH 5.5, pH-responsive release reached 91.2%, demonstrating effective tumor-targeted controlled drug delivery efficacy. The findings suggest that functionalized carbon nanotubes possess substantial potential as efficient nanocarriers for targeted chemotherapy, controlled drug release, and next-generation biomedical nanotechnology applications in cancer treatment.