title: Encapsulation into carbon nanotubes and release of anticancer Cisplatin drug molecule.
abstract: Molecular dynamics simulations have been investigated to study the interactions between single-wall carbon nanotubes and an anticancer agent Pt complex (Cisplatin). The optimized diameter of the vector system has been determined to encapsulate in the best conditions the drug molecules. The simulation results show also that several drug molecules can be adsorbed inside the nanotubes, leading to an increased confinement time. Moreover, our simulations show that the release of the drug near a cell membrane model is favored, opening the way to a natural drug nanocapsule.
authors.affiliation: Unité de Recherche de Modélisation de Sciences Fondamentales et didactiques, Equipe de Chimie Théorique, Université de Tunis El Manar , BP254, El Manar 2, 2096 Tunis, Tunisia.
authors.forename: Alia
authors.initials: A
authors.lastname: Mejri
authors.forename: Delphine
authors.initials: D
authors.lastname: Vardanega
authors.forename: Bahoueddine
authors.initials: B
authors.lastname: Tangour
authors.forename: Tijani
authors.initials: T
authors.lastname: Gharbi
authors.forename: Fabien
authors.initials: F
authors.lastname: Picaud
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D002214:Capsules; D002462:Cell Membrane / Q000737:chemistry; D002945:Cisplatin / Q000737:chemistry*; D065546:Drug Liberation; D057927:Hydrophobic and Hydrophilic Interactions; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D000970:Antineoplastic Agents; D002214:Capsules; D037742:Nanotubes, Carbon; D002945:Cisplatin