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Issue 34, 2014
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Quantum study of boron nitride nanotubes functionalized with anticancer molecules

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Abstract

Full DFT-D2 calculations were carried out to study the interactions between single wall (10,10) boron nitride nanotubes (BNNTs) and different molecules, such as azomethine (C2H5N) and an anticancer agent (Pt(IV) complex) linked to an amino-derivative chain. The geometry of the (10,10) BNNT-azomethine and the BNNT-amino derivative system was optimised by considering different molecular configurations on the inner and outer surfaces of the nanotube. Simulation results showed that the most stable physisorption state for both molecules was located inside the nanotube in a parallel configuration. We showed also that the molecular chemisorption was possible only when the azomethine was present above two adjacent B and N atoms of a hexagon. The attachment of an azomethine plus a subsequent drug did not perturb the cycloaddition process. Moreover, all theoretical results showed that the therapeutic agent complex was not affected when it was attached onto BNNTs.

Graphical abstract: Quantum study of boron nitride nanotubes functionalized with anticancer molecules

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Publication details

The article was received on 17 Apr 2014, accepted on 15 Jul 2014 and first published on 16 Jul 2014


Article type: Paper
DOI: 10.1039/C4CP01660B
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Citation: Phys. Chem. Chem. Phys., 2014,16, 18425-18432

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    Quantum study of boron nitride nanotubes functionalized with anticancer molecules

    E. Duverger, T. Gharbi, E. Delabrousse and F. Picaud, Phys. Chem. Chem. Phys., 2014, 16, 18425
    DOI: 10.1039/C4CP01660B

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