title: Quantum study of boron nitride nanotubes functionalized with anticancer molecules.
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.
authors: Institut FEMTO-ST, 32 Avenue de l'Observatoire, 25044 Besançon, France.
authors: Eric
authors: E
authors: Duverger
authors: Tijani
authors: T
authors: Gharbi
authors: Eric
authors: E
authors: Delabrousse
authors: Fabien
authors: F
authors: Picaud
mesh_terms: D065966:Absorption, Physicochemical; D000970:Antineoplastic Agents / Q000737:chemistry*; D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D053769:Nanocapsules / Q000737:chemistry* / Q000648:ultrastructure*; D043942:Nanotubes / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D011789:Quantum Theory
chemical_list: D000970:Antineoplastic Agents; D001896:Boron Compounds; D053769:Nanocapsules; C017282:boron nitride