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Theoretical study of ciprofloxacin antibiotic trapping on grapheneor boron nitride oxide nanoflakes
Authors
Eric Duverger
Fabien Picaud
Publication date
1 January 2020
Publisher
HAL CCSD
Abstract
International audience<span style="left: 85.0393px; top: 398.177px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.99095);">Reactions between the antibacterial fluoroquinolone agent ciprofloxacin (CIP) and organic hydrophilic nanoflakes (graphene</span><span style="left: 85.0393px; top: 418.869px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.993399);">oxide and boron nitride oxide) have been studied in aqueous medium using density functional theory (DFT), time-dependent</span><span style="left: 85.0393px; top: 439.656px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.977307);">density functional theory (TD-DFT), and molecular dynamics (MD) simulations. We found that CIP molecules in</span><span style="left: 826.013px; top: 434.575px; font-size: 16.6043px; font-family: sans-serif;">π</span><span style="left: 835.934px; top: 439.656px; font-size: 16.6043px; font-family: serif;">-</span><span style="left: 841.131px; top: 434.575px; font-size: 16.6043px; font-family: sans-serif;">π</span><span style="left: 855.399px; top: 439.656px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.969708);">electron</span><span style="left: 85.0393px; top: 460.443px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.97967);">donor</span><span style="left: 122.834px; top: 455.362px; font-size: 16.6043px; font-family: sans-serif;">–</span><span style="left: 131.055px; top: 460.443px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.976085);">acceptor (EDA) reaction preserve their optical properties in water when adsorbed on hydrophilic nanoflakes. Moreover,</span><span style="left: 85.0393px; top: 481.136px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.953144);">MD calculations aimed at studying the diffusive translocation of CIP to lipid membrane showed that the choice of the hydrophilic</span><span style="left: 85.0393px; top: 501.923px; font-size: 16.6043px; font-family: serif; transform: scaleX(0.97707);">nanovectors is primordial to stabilize the molecule on the cellular membrane and improve cytotoxic effects.</span&g
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HAL - Université de Franche-Comté
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oai:HAL:hal-03053071v1
Last time updated on 20/12/2020
Hal-Diderot
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oai:HAL:hal-03053071v1
Last time updated on 14/04/2021