Computational approach to drug delivery using fumaric acid functionalized AlNNT’s as nanocarriers for hydroxyurea

Tuning atomic-scale interactions to modulate the physicochemical behavior of one-dimensional nanomaterials presents a promising pathway for advancing next-generation drug delivery systems. In this study, first-principles Density Functional Theory (DFT) is employed to explore the covalent functionalization of armchair (5,5) Aluminum Nitride Nanotubes (AlNNTs) with formic acid (FA) and fumaric acid (FUA), focusing on their potential as biocompatible nanocarriers. Functionalization induces notable structural rearrangements, including bond elongation and angular distortion, driving a transition from sp 2 to distorted sp 3 -like hybridization. These modifications lead to substantial electronic bandgap reduction, enhanced surface polarity, and increased density of states near the Fermi level, characteristics favorable for biomolecular interactions. Electron density and Mulliken charge analyses reveal effective charge redistribution and strong Al–O bonding, while implicit solvation studies confirm the aqueous solubility of the functionalized systems. Notably, double-side FUA-functionalized AlNNTs exhibit superior electronic tunability and hydrophilicity, promoting enhanced drug interaction capability. This is further validated by physisorption studies involving hydroxyurea, which demonstrate stable drug loading through charge-mediated adsorption. Collectively, these results highlight the potential of chemically engineered AlNNTs as adaptable and responsive platforms for targeted drug delivery in biomedical applications. • Fumaric acid enhances the electronic and solvation behaviour of AlNNT nanocarriers. • High dipole moment and ΔGsol favor aqueous solubility and bioavailability. • Physisorption of hydroxyurea confirms nanocarrier–drug compatibility. • AlNNT–2FUAH identified as a promising candidate for targeted cancer therapy.