Characterization of self-aggregated mitomycin C onto the boron-nitride nanotube as a drug delivery carrier: A molecular dynamics investigation

Abstract

A quinone-containing anticancer drug, named Mitomycin c (MMC), is known to redox cycle and generates reactive oxygen species. The MMC's topical application is a treatment choice for those whose surgery cannot be done to them and those with postoperative restenosis. In this regard, the self-aggregation of MMC in two water models on the boron nitride nanotube (BNNT) surface has been studied using the classical molecular dynamics technique. The boron nitride surfaces are known for their potential capability of immobilizing drugs as drug carriers. Besides, the ability of BNNT in order to adsorb aggregated MMCs was examined. The structural parameters, root mean square deviation and the center of the mass difference of MMC and BNNT were calculated. These data indicate that the immobilization and adsorption of MMC molecules on the boron nitride surface had been done efficiently. The energetic analysis indicates the self-aggregation of MMCs on the BNNT. The radial distribution function and coordination number were used to analyze the water effect on the immobilization and aggregation of MMC molecules on the BNNT surface. The results of the molecular dynamics simulations show the ability of BN nanotube for the delivery application of aggregated MMC molecules.