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RESEARCH PRODUCT
Theoretical study of the interaction between carbon nanotubes and carboplatin anticancer molecules
Eric DuvergerFabien PicaudHatem BoulahdourM. El Khalifisubject
[SPI.ACOU]Engineering Sciences [physics]/Acoustics [physics.class-ph]Materials scienceGeneral Chemical EngineeringGeneral Engineeringchemistry.chemical_elementNanotechnology02 engineering and technologyCarbon nanotube010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesCarboplatin0104 chemical sciencesAnalytical Chemistrylaw.invention[SPI.MAT]Engineering Sciences [physics]/Materialschemistry.chemical_compoundchemistryPhysisorptionlawMetallic nanotubesMolecule[SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics0210 nano-technologyCarbondescription
International audience; Full DFT calculations were carried out to study the interactions between single-wall functionalized carbon-based metallic nanotubes (CNTs) and carboplatin anticancer drugs. The geometry of the CNT-carboplatin was optimized considering different molecular configurations on inner and outer surfaces of the nanotubes. Simulation results show that the most stable physisorption state for molecules is to be located inside the nanotubes in a parallel configuration. Furthermore{,} we demonstrated that the molecular physisorption was reinforced as soon as the number of encapsulated carboplatin molecules increased{,} leading to a favored state where the nanovector is filled by the drug. Moreover{,} all theoretical results show that the therapeutic agent is not affected when it is attached onto CNTs
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-01-01 |