Computational insights into amino acid functionalized boron nitride nanotube (BNNT) as a tunable nanocarrier for drug delivery applications

The development of biocompatible nanocarriers with enhanced solubility and tunable electronic properties remains a pivotal focus in the field of targeted drug delivery. In this study, boron nitride nanotubes (BNNTs) are functionally modified using two amino acids: asparagine (Asn), a non-essential amino acid, and tryptophan (Trp), an essential amino acid, to overcome their intrinsic hydrophobicity and expand their biomedical applicability. Employing first-principles Density Functional Theory (DFT), we investigate the structural, electronic, and solvation characteristics of single and double functionalized BNNT systems. The results reveal a transition from sp 2 to partial sp 3 hybridization, enhanced charge polarization, and a significant increase in aqueous solubility, particularly for the BNNT-2Asn configuration. Electronic structure analysis indicates bandgap narrowing and increased density of states near the Fermi level, while preserving semiconducting behavior suitable for responsive drug release. To demonstrate applicability, the optimized BNNT-2Asn system was evaluated for its interaction with a drug molecule, luteolin, showing favorable non-covalent binding. Overall, the findings provide valuable insights into the design of functionalized BNNTs as efficient and biocompatible nanocarriers for drug delivery. • Amino acid-functionalized BNNTs show enhanced solubility and stability • Functionalization induces sp 2 →sp 3 hybridization and charge redistribution • Enhanced solvation energy indicates improved aqueous compatibility of BNNTs • BNNT-2Asn exhibits strong polarity and a favorable drug interaction energy