Unveiling novel drug delivery mechanism: Cisplatin’s bonding behaviour with BC ₄ N Nanostructure

Abstract Recent advancements in nanotechnology have opened avenues to address the selectivity challenges in targeted drug delivery systems, minimizing adverse effects. While carbon nanotubes (CNTs) have gained traction as drug carriers, their B, N-containing counterpart, pristine boron carbonite (p-BC 4 N), remains underexplored. This study investigates the possibility of pristine boron carbonite (p-BC 4 N) nanotubes as a drug carrier for the anticancer medication cisplatin (CPT). Using first-principles Density Functional Theory (DFT) simulations, we examined the interaction between CPT and p-BC 4 N nanotubes, revealing favourable adsorption energies (−0.523 eV) due to orbital interactions and charge transfer between the C 2p orbitals of BC 4 N and the 1 s orbitals in H of CPT. Ab initio molecular dynamics (AIMD) simulations confirmed the stability of the system at room temperature. Furthermore, pH and temperature-dependent desorption measurements demonstrated the effectiveness of p-BC 4 N nanotubes as a promising candidate for CPT drug delivery, highlighting their potential in targeted cancer therapy. This work opens up new avenues for the development of nanotechnology-based drug delivery systems.