Molecular Dynamics Assessment of Doxorubicin Adsorption on Surface-Modified Boron Nitride Nanotubes (BNNTs)

Loading therapeutic agents on nanocarriers in order to protect them during drug delivery and exclusively targeting damaged tissues has gained substantial significance in biology realms in the past decade. Boron nitride nanotubes have given a new lease on designing nano delivery systems by virtue of their unique properties. The studies are still ongoing to thoroughly identify their chemical characteristics. In this study, we probed into the efficacy of boron nitride nanotubes and the impact of their surface modification by hydroxyl and amine functional groups in interaction with an anticancer drug model, i.e., doxorubicin. Defining the altered electronic properties of the nanotubes as well as the distribution of partial charges were carried out through density functional theory calculations, following the simulation of the drug loading process via molecular dynamics algorithms. The primary outcomes are inferred from systematical energies, van der Waals and electrostatic interactions, radial distribution functions, the number of hydrogen bonds, mean square displacement, diffusion coefficients, and binding free energies. Negative values of van der Waals energies imply a rapid, exothermic adsorption process whereby the contribution of these driving forces is more dominant than electrostatic ones. Ultimately, the values of overall diffusion coefficients of drugs and binding free energies, performed by the MM/PBSA approach, corroborate that the hydroxyl and amine-functionalized nanotubes reinforce the binding strength of the complexes to an approximate extent.