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

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Abstract

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.

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The raw/processed data required to reproduce these findings cannot be shared at this time due to technical or time limitations.

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Funding

This present work was financially supported by the University of Franche-Comté. Calculations were performed with the supercomputer regional facility Mesocenter of the University of Franche-Comté. This work was also performed using HPC resources from GENCI-IDRIS (Grant 2017-[ A0010810075]).

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Authors and Affiliations

  1. FEMTO-ST Institute, Université Bourgogne Franche-Comté, CNRS, 15B avenue des Montboucons, F-25030, Besanco̧n, Cedex, France

    E. Duverger

  2. Laboratoire de Nanomédecine, Imagerie et Thérapeutique, Université Bourgogne Franche-Comté (UFR Sciences et Techniques), Centre Hospitalier Universitaire de Besançon, EA 4662, 16 route de Gray, 25030, Besançon, France

    F. Picaud

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Correspondence to F. Picaud.

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Duverger, E., Picaud, F. Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes. J Mol Model 26, 135 (2020). https://doi.org/10.1007/s00894-020-04410-8

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