Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes.
Fiche publication
Date publication
mai 2020
Journal
Journal of molecular modeling
Auteurs
Membres identifiés du Cancéropôle Est :
Dr PICAUD Fabien
Tous les auteurs :
Duverger E, Picaud F
Lien Pubmed
Résumé
Reactions between the antibacterial fluoroquinolone agent ciprofloxacin (CIP) and organic hydrophilic nanoflakes (graphene oxide and boron nitride oxide) have been studied in aqueous medium using density functional theory (DFT), time-dependent density functional theory (TD-DFT), and molecular dynamics (MD) simulations. We found that CIP molecules in π-π electron donor-acceptor (EDA) reaction preserve their optical properties in water when adsorbed on hydrophilic nanoflakes. Moreover, MD calculations aimed at studying the diffusive translocation of CIP to lipid membrane showed that the choice of the hydrophilic nanovectors is primordial to stabilize the molecule on the cellular membrane and improve cytotoxic effects.
Mots clés
Boron nitride oxide nanosheets, Ciprofloxacin, Graphene oxide, Molecular dynamics, Time-dependent density functional theory
Référence
J Mol Model. 2020 May 13;26(6):135