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.

中文翻译：

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环丙沙星抗生素捕获在石墨烯或氮氧化硼纳米薄片上的理论研究。

使用密度泛函理论（DFT），时变密度泛函理论（TD-DFT）和分子动力学研究了水性介质中抗菌氟喹诺酮类药物环丙沙星（CIP）与有机亲水纳米薄片（氧化石墨烯和氮化硼氧化物）之间的反应。动力学（MD）模拟。我们发现，π-π电子供体-受体（EDA）反应中的CIP分子吸附在亲水性纳米薄片上时，在水中可保持其光学特性。此外，旨在研究CIP向脂质膜的扩散易位的MD计算表明，选择亲水性纳米载体是使分子稳定在细胞膜上并改善细胞毒性作用的首要条件。