Interaction of Boron Nitride Nanosheets with Model Cell Membranes

Abstract

Boron nitride nanomaterials have attracted attention for biomedical applications, due to their improved biocompatibility when compared with carbon nanomaterials. Recently, graphene and graphene oxide nanosheets have been shown, both experimentally and computationally, to destructively extract phospholipids from Escherichia coli. Boron nitride nanosheets (BNNSs) have exciting potential biological and environmental applications, for example the ability to remove oil from water. These applications are likely to increase the exposure of prokaryotes and eukaryotes to BNNSs. Yet, despite their promise, the interaction between BNNSs and cell membranes has not yet been investigated. Here, all-atom molecular dynamics simulations were used to demonstrate that BNNSs are spontaneously attracted to the polar headgroups of the lipid bilayer. The BNNSs do not passively cross the lipid bilayer, most likely due to the large forces experienced by the BNNSs. This study provides insight into the interaction of BNNSs with cell membranes and may aid our understanding of their improved biocompatibility.

Computational Indicator Approach for Assessment of Nanotoxicity of Two-Dimensional Nanomaterials

“…Therefore, we tested two sets of partial atomic charges for B and N atoms-PAC-I Q B = 1.05 e, Q N = −1.05 e; PAC-II Q B = 0.5 e, Q N = −0.5 e-in accordance with Ref. [65]. For instance, two PAC sets of ±1.05 e and ±0.4 e were also used for the boron nitride 2dNM model [66].…”

“…Because of a strong dependence of the partial atomic charges of boron nitride nanomaterials on the environment [64], we examined two sets of partial atomic charges selected by using a method in Hilder and Gaston [65]: ±1.05 e (PAC-I) and ±0.5 e (PAC-II), with a negative value for nitrogen and a positive value for boron atoms. Despite the significant difference in the partial charges, the obtained estimates of the free energy of adsorption for the head and tail parts of the POPC lipid are close to each other (Figure 5a,b, blue curves).…”

Boron Nitride Nanosheets Can Induce Water Channels Across Lipid Bilayers Leading to Lysosomal Permeabilization

“…For instance, hBN nanotubes were observed to be spontaneously attracted by lipid bilayers and form stable lipid insertion, [ 38 ] while hBN nanosheets were found only interacting with the polar head groups of lipid molecules, but not passively crossing the lipid bilayer. [ 39 ] In addition, lipid extraction of hBN nanosheets was noticed to be temperature‐dependent. [ 40 ] At this point, a fundamental biophysical understanding of how hBN interacts with cell membranes remains largely unexplored.…”

“…[ 40 ] At this point, a fundamental biophysical understanding of how hBN interacts with cell membranes remains largely unexplored. [ 39,41–43 ]…”

Antibacterial effect of boron nitride flakes with controlled orientation in polymer composites

“…A previous theoretical study based on molecular dynamics simulations showed the interaction of BN nanoakes with model cell membranes and demonstrated the spontaneous attraction of BN nanoakes to the polar head groups of bilayer lipids. 21 Several in vitro and in vivo studies carried out with carbonbased materials demonstrated the dose-, time-, and shapedependent toxicity towards living cells, including human ones. 8,22,23 Interestingly, BN and its derivatives, such as BN nanotubes, seem to be less toxic and more biocompatible than graphene based materials.…”