LAUSR

Abstract In the present work, we have studied the targeted drug delivery performance of the folic acid functionalized boron nitride oxide (BNO-FA) for fludarabine (Flu) and cytarabine (Cyt) anticancer drugs by means of density functional theory (DFT) and molecular dynamic (MD) simulation. Calculations have also been performed on boron nitride (BN) and boron nitride oxide (BNO) nanosheets for better comparison. The obtained results indicate that the absorption of drugs on the nanocarriers is spontaneous and exothermic. The strongest interactions were observed in BNO-FA-Cyt and BNO-FA-Flu complexes. All complexes are polar, which can indicate their solubility in aqueous medium. It is found from the quantum molecular descriptors that BNO and BNO-FA nanocarriers are more reactive than BN nanocarrier. With adsorption of drugs on the nanocarriers, the reactivity increases. The results of NCI calculations indicated that the electrostatic interactions are responsible for the adsorption of drugs on nanocarriers. The results of the MD simulations indicated that Flu/Cyt drugs are strongly adsorbed on the BNO-FA nanocarrier.