Investigation of the interaction mechanism of 3-allyl-2-hydantoin anti-cancer on the pristine and functionalized BC2N nanotubes as an effective drug delivery nanocarriers

One of the exciting aspects of different nanomaterials in biomedical applications is the delivery of a wide range of anti-cancer drugs to mitigate their negative side effects via precise targeting of the tumor cells. In the present study, the DFT B3LYP/6-31G (d, p) level of theory was used to evaluate the capabilities of raw BC2N nanotubes (BC2NNTs) and functionalized BC2NNTs nanostructures as a carrier for an anti-cancer drug (i.e., 3-allyl-2-hydantoin (3-ASH)). It was specified that the existing interaction between 3-ASH and BC2N nanotubes is weak (-10.97 kcal mol-1). Therefore, the functionalized BC2NNTs were investigated for 3-ASH interaction. According to our computations, compared with raw BC2NNTs, the role of hydrogen bonds between 3-ASH molecules' active sites and carboxyl-functionalized BC2NNTs in the complexes' fixation, adsorption, and thermodynamic energy is of great importance. A considerable transfer of charge between 3-ASH molecule to the functionalized BC2NNTs was detected via MEP, NBO, and fractional charge transfer analysis. Also, it was found that these nanostructures have high stability on the water medium while their solvation energies have negative values. This negative value is beneficial for the applications of 3-ASH drug delivery. The present work proposes a new method to load 3-ASH drugs with a high density on BC2NNTs' surfaces.