Improved delivery and competitive adsorption of paclitaxel and mitomycin C anticancer drugs on boron nitride nanoparticles: a molecular dynamics insight

The competitive aggregated adsorption and molecular interactions between paclitaxel (PX) and mitomycin C (MMC) molecules on the surface of boron nitride nanosheets (BNNSs) were investigated using a molecular dynamics method. The potential capability of BNNSs to immobilize PX and MMC molecules was examined in detail. Structural parameters such as the radius of gyration of the drugs on the considered surface were calculated. The results indicate rapid and efficient adsorption of PX and MMC ligands onto BNNSs. The electrostatic contribution confirms the efficient self-aggregation of each drug onto the BNNS surface during the adsorption process in 100 ns simulation trajectories. The radial distribution function and dipole moments of water molecules have been considered to estimate the effect of water molecules on the adsorption of PX and MMC ligands onto BNNSs. The aggregation of MMC molecules onto BNNSs does not affect the aggregated adsorption of PX molecules. The maximum values of interaction energies and hydrogen bonds for PX molecules indicate that PX molecules overtake MMC molecules via competitive aggregation. The efficient and favorable delivery capability of boron nitride nanosheets to adsorb and deliver self-aggregated PX and MMC molecules has been revealed by molecular dynamics simulation results.