Study of weak interactions of boron nitride nanotubes with anticancer drug by quantum chemical calculations

Abstract

We study the encapsulation of anticancer drug, where a Carboplatin molecule gets inside a BN nanotube (14,0), via DFT and semiempirical method PM7-based calculations. In particular, we analyze the multipolar electric and non-covalent interactions among molecules inside a solvent, which may provide some insight into the role of physicochemical properties of these compounds in the biochemical environment. We calculate the electric dipole in BNNTs of various chiralities utilizing different functionals in order to show which of them would be appropriate to design a reliable drug delivery system. By means of an NCI analysis, we describe the interactions of functionalized (14,0) zigzag BNNT filled with a Carboplatin molecule. Our results show that the nanotube can act as a suitable drug delivery vehicle in the biological environment and that it is unaffected when adsorbed inside a BNNT in the presence of an aqueous solvent.