Natural payload delivery of the doxorubicin anticancer drug from boron nitride oxide nanosheets

• Published in: Applied surface science 2019-05, Vol.475, p.666-675
• Main Authors: Duverger, E., Balme, S., Bechelany, M., Miele, P., Picaud, F.
• Format: Article
• Language: English
• Subjects: Acoustics; Boron nitride oxide nanosheets; Chemical Sciences; Engineering Sciences; Materials; Micro and nanotechnologies; Microelectronics; Molecular dynamics; Therapeutic agents; Time-dependent density functional theory
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2018.12.273

Boron Nitride nanosheet allows the natural payload delivery of doxorubicin molecule toward membrane cell. [Display omitted] •Optical response of doxorubicin adsorbed on boronene surface using TDDFT modelization.•Different proofs of chemical interaction between doxorubicin and boronene.•Transport and stabilization of Doxorubicin/Boronene with membrane cell in solvent. We studied the behavior of doxorubicin (DOX; an anticancer drug) molecules loaded on a boron nitride oxide nanosheet (BNO-NS) using the density functional theory (DFT), time-dependent density functional theory (TDDFT), and molecular dynamic (MD) simulation methods. We found that DOX molecules in π-π or covalent interaction with BNO-NS preserve their optical properties in water. Moreover, the BNO-NS vector allowed stabilizing the DOX molecules on a cellular membrane contrary to isolated DOX that randomly moved in the solvent box without any interaction with the cell membrane. From these results, we conclude that hydrophilic BNO-NS represents a good candidate for DOX molecule transport and stabilization near a cell membrane. In this drug delivery system, the choice of BNO-NS as nanovector is important because it allows delivering an elevated therapeutic dose directly on the cancer cell target without hindrance of the DOX payload.