The assessment of boron nitride nanotubes and functionalized carbon nanotubes as containers for anticancer drug delivery of dacarbazine and effect of urea on adsorption process by molecular dynamics

Abstract

The adsorption mechanism of dacarbazine (DAC) onto outer surfaces of boron nitride nanotubes (BNNTs) and functionalized carbon nanotubes (FCNTs) with one and three drug molecules in an aqueous solution is studied using the molecular dynamics (MD) simulation. Van der Waals energy, the number of atomic contacts, number of hydrogen bonds, and radial distribution functions are studied. In one drug systems, the drug inserts into the interior space of the FCNT (in Water), BNNT (in Water), and BNNT (in Urea) at 9 ns, 12 ns, and 21 ns, respectively. In three_drug systems, BNNT provides more favorable conditions for DAC interaction in comparison to the FCNT resulting in enhanced drug adsorption efficiency. Also, in the presence of urea as co-solvent, the adsorption process gets affected, and the stability of system reduces. Also, in the presence of urea as co-solvent the adsorption process gets affected and the stability of system reduces, while the affinity of the DAC for encapsulation into BNNT is increased in pure water compared with water/urea solutions, furthermore, the higher number of hydrogen bonds between the BNNT and water molecules leads to more solubility of the drug delivery system.