Comparative analysis of carbon and boron nitride nanotubes for efficient encapsulation and delivery of niraparib

Niraparib, a potent Poly (ADP-ribose) Polymerase (PARP) inhibitor, has shown considerable efficacy against ovarian cancer and other high-grade malignancies. However, its poor aqueous solubility and limited bioavailability remain significant challenges for clinical application. This study utilizes Molecular Dynamics (MD) and Steered Molecular Dynamics (SMD) simulations to systematically assess the encapsulation efficiency and membrane translocation behavior of Niraparib (NPR) within Boron Nitride Nanotubes (BNNTs) and Carbon Nanotubes (CNTs). Additionally, quantum mechanical calculations were conducted to evaluate the electronic properties and reactivity of NPR, providing insights into its non-covalent interactions with the nanotubes. MD simulation results reveal that BNNTs exhibit superior encapsulation efficiency over CNTs, demonstrated by stronger van der Waals interactions, higher atomic contact numbers, and enhanced hydrogen bonding with NPR. Analysis of Radius of Gyration (Rg), Radial Distribution Function (RDF), and Solvent Accessible Surface Area (SASA) confirms that BNNT provides a more stable and structured encapsulation environment. Furthermore, SMD simulations indicate that the BNNT@NPR complex exhibits a lower energy barrier and smoother force-displacement profile during translocation across a Dipalmitoylphosphatidylcholine (DPPC) lipid bilayer, suggesting enhanced membrane permeability compared to CNT@NPR. This superior performance is attributed to stronger interactions between BNNT and NPR, resulting in enhanced structural integrity and effective encapsulation. Overall, BNNTs demonstrate excellent potential as nanocarriers for Niraparib, offering improved drug stability, efficient cellular uptake, and enhanced biocompatibility. These findings establish BNNTs as a promising platform for nanoparticle-based drug delivery, warranting further experimental validation and in vivo studies to confirm their clinical applicability. • Strong van der Waals and hydrogen bonding interactions in the BNNT@NPR complex enhance drug retention and enable controlled release mechanisms. • Molecular dynamics and steered MD simulations confirm BNNT's lower energy barrier and improved membrane permeability during translocation. • Radius of gyration (Rg), RDF, and density profile analyses demonstrate BNNT's highly structured and biocompatible environment for drug delivery. • Combined DFT and MD results highlight BNNT as a promising nanocarrier platform for efficient and minimally invasive anticancer drug delivery.