Exploring boron nitride nanotubes as potential drug delivery vehicles using density functional theory and molecular dynamics - An overview

Exploring diverse nanocarriers in targeted drug delivery research is vital for optimizing therapeutic efficacy and minimizing adverse effects, thus improving treatment outcomes across various medical conditions. Boron Nitride Nanotubes (BNNTs) have emerged as one of the most promising one-dimensional nanostructures for drug delivery, owing to their unique structural and chemical properties. Herein, the authors explore and review the potential of BNNTs as drug delivery vehicles through the use of computational techniques, including Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations. These simulation techniques yield valuable insights into drug encapsulation, transportation, and release mechanisms through a range of calculations, encompassing adsorption, thermodynamics, electronic characteristics, and chemical interactions. Employing both DFT and MD simulations in drug delivery studies, offers a distinct advantage by providing detailed insights into atomic-level interactions, and exploring dynamic processes from drug loading or encapsulation to drug release, which may be difficult to achieve solely through experimental means. This concise review offers an overview of findings and obstacles delineated in the use of BNNTs, as well as its various analogues for drug delivery.