6533b839fe1ef96bd12a64da
RESEARCH PRODUCT
Theoretical use of boron nitride nanotubes as a perfect container for anticancer molecules
Eric DuvergerM. El KhalifiFabien PicaudTijani GharbiHatem Boulahdoursubject
[SPI.ACOU]Engineering Sciences [physics]/Acoustics [physics.class-ph]NanotubeMaterials scienceGeneral Chemical EngineeringGeneral EngineeringNanotechnology02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesAnalytical Chemistry[SPI.MAT]Engineering Sciences [physics]/Materialschemistry.chemical_compoundAdsorptionchemistryPhysisorptionBoron nitrideDrug deliveryMoleculeDensity functional theoryNanocarriers[SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics0210 nano-technologydescription
International audience; In recent years great interest has emerged in the development of nanocarriers for drug transport. One of themajor challenges is to obtain a drug delivery system able to control the drug release profile, transportabsorption and distribution, in the view of improving efficacy and safety. Herein, we present theoreticalresults based on density functional theory (DFT) to determine the best adsorption site for the anticancerifosfamide molecule in boron nitride nanotubes. For this functionalized system we determine thedependence of the adsorption energy on the displacement of molecules in the outer and inner boronnitride surfaces, together with their local morphological and charge modifications. Quantum simulationsshow that the most stable physisorption state is located inside the nanotube, with no net charge transferbetween each subsystem, and no barrier energy at the nanotube entrance. This demonstrates thatchemotherapeutic encapsulation is the most favorable way for ifosfamide to be vectorized.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-01-01 |