Theoretical study of ciprofloxacin antibiotic trapping on grapheneor boron nitride oxide nanoflakes

Abstract

International audience<span style="left: 85.0393px; top: 398.177px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.99095);"&gtReactions between the antibacterial fluoroquinolone agent ciprofloxacin (CIP) and organic hydrophilic nanoflakes (graphene</span&gt<span style="left: 85.0393px; top: 418.869px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.993399);"&gtoxide and boron nitride oxide) have been studied in aqueous medium using density functional theory (DFT), time-dependent</span&gt<span style="left: 85.0393px; top: 439.656px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.977307);"&gtdensity functional theory (TD-DFT), and molecular dynamics (MD) simulations. We found that CIP molecules in</span&gt<span style="left: 826.013px; top: 434.575px; font-size: 16.6043px; font-family: sans-serif;"&gtπ</span&gt<span style="left: 835.934px; top: 439.656px; font-size: 16.6043px; font-family: serif;"&gt-</span&gt<span style="left: 841.131px; top: 434.575px; font-size: 16.6043px; font-family: sans-serif;"&gtπ</span&gt<span style="left: 855.399px; top: 439.656px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.969708);"&gtelectron</span&gt<span style="left: 85.0393px; top: 460.443px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.97967);"&gtdonor</span&gt<span style="left: 122.834px; top: 455.362px; font-size: 16.6043px; font-family: sans-serif;"&gt–</span&gt<span style="left: 131.055px; top: 460.443px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.976085);"&gtacceptor (EDA) reaction preserve their optical properties in water when adsorbed on hydrophilic nanoflakes. Moreover,</span&gt<span style="left: 85.0393px; top: 481.136px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.953144);"&gtMD calculations aimed at studying the diffusive translocation of CIP to lipid membrane showed that the choice of the hydrophilic</span&gt<span style="left: 85.0393px; top: 501.923px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.97707);"&gtnanovectors is primordial to stabilize the molecule on the cellular membrane and improve cytotoxic effects.</span&g