Abstract
Using molecular dynamics simulations, the adsorption and diffusion of doxorubicin drug molecules in boron nitride nanotubes are investigated. The interaction between doxorubicin and the nanotube is governed by van der Waals attraction. We find strong adsorption of doxorubicin to the wall for narrow nanotubes (radius of 9 Å). For larger radii (12 and 15 Å), the adsorption energy decreases, while the diffusion coefficient of doxorubicin increases. It does, however, not reach the values of pure water, as adsorption events still hinder the doxorubicin mobility. It is concluded that nanotubes wider than around 4 nm diameter can serve as efficient drug containers for targeted drug delivery of doxorubicin in cancer chemotherapy.
Highlights
Among available anticancer drugs, doxorubicin—with the trade name Adriamycin—plays an important role
Boron nitride nanotubes are similar to carbon nanotubes, but carbon atoms are substituted by boron and nitrogen atoms
Since the encapsulated drugs should release in the body blood circulation, we need to know the diffusivity of the drug molecule in the nanotube and in the pure fluid environment
Summary
Doxorubicin—with the trade name Adriamycin—plays an important role. The method of “targeted drug delivery” was established to deliver drugs directly to the cancer cells that are the targets of the treatment [4]. They make use of appropriate carrier systems (nanocontainers) that must both be biocompatible and release the drug in a controlled way [5]. Boron nitride nanotubes are similar to carbon nanotubes, but carbon atoms are substituted by boron and nitrogen atoms They can be produced by rolling a boron nitride nano-sheet and have the same structure as carbon nanotubes [6]. This nanomaterial has a great potential for use in biomedicine because of its biocompatibility, chemical inertness, high thermal stability, and unique electrical and optical
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