Biocompatibility of 2D silicon nitride: interaction at the nano-bio interface

Abstract Determining potential abilities of nanostructures to induce toxicity to biological molecules is still a convoluted challenge in the realm of nanomedicine. Based on the unprecedented achievements of two-dimensional nanomaterials in nearly all areas of applied sciences particularly medicine, we carried out all-atom molecular dynamics simulations to assess the biologically important, yet unmapped issue of biocompatibility of 2D, hexagonal β -Si 3 N 4 nanosheet via investigating its possible cross interactions with both human serum albumin (HSA) and p53 tumor suppressor. Examining the conventional MD indicators in presence and absence of the monolayer revealed that hexagonal Si 3 N 4 nanosheet weakly binds to these two proteins without inducing any important, dramatic change to their secondary structures, revealing accordingly the biological compatibility of the monolayer in case it is released as therapeutics or carriers in vivo . This finding was also broadly supported by the related time-dependent behaviors of the protein-monolayer as well as the protein-water interaction energies.