Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes.

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

https://www.ncbi.nlm.nih.gov/pubmed/32399583

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