Mild Binding of Protein to C₂N Monolayer Reveals Its Suitable Biocompatibility

Abstract

The development of biocompatible nanomaterials for smart drug delivery and bioimaging has attracted great interest in recent years in biomedical fields. Here, the interaction between the recently reported nitrogenated graphene (C N) and a prototypical protein (villin headpiece HP35) utilizing atomistic molecular dynamics simulations is studied. The simulations reveal that HP35 can form a stable binding with the C N monolayer. Although the C N-HP35 attractive interactions are constantly preserved, the binding strength between C N and the protein is mild and does not cause significant distortion in the protein's structural integrity. This intrinsic biofriendly property of native C N is distinct from several widely studied nanomaterials, such as graphene, carbon nanotubes, and MoS , which can induce severe protein denaturation. Interestingly, once the protein is adsorbed onto C N surface, its transverse migration is highly restricted at the binding sites. This restriction is orchestrated by C N's periodic porous structure with negatively charged "holes," where the basic residues-such as lysine-can form stable interactions, thus functioning as "anchor points" in confining the protein displacement. It is suggested that the mild, immobilized protein attraction and biofriendly aspects of C N would make it a prospective candidate in bio- and medical-related applications.

Superior Compatibility of C2N with Human Red Blood Cell Membranes and the Underlying Mechanism

“…These properties may render C 2 N as a promising candidate material for biomedical applications. To date, only a few theoretical studies have been carried out to explore the biocompatibility of C 2 N and indicating that this material is almost non‐nanotoxic toward genetic materials and proteins . The compatibility of this novel 2D nanomaterial with cell membranes has not been evaluated yet to our knowledge, which is critical for its potential biomedical applications in future.…”

Platelet-membrane-biomimetic nanoparticles for targeted antitumor drug delivery

“…Nanoscale drug-delivery systems (DDSs) including inorganic nanoparticles [1, 2], liposomes [3, 4], hydrogels [5–7], and polymeric nanoparticles [8, 9] (among others) have great promise in tumor diagnosis and treatment. There are often problems with biocompatibility and short systemic circulation times when using these however, and much recent work has focused on using surface modifiers such as poly(ethylene glycol) (PEG) and proteins to ameliorate these issues [10–12]. Unfortunately, such PEG or protein modification can also impede the uptake of a DDS by cancer cells [13, 14].…”

Tuning the binding behaviors of a protein YAP65WW domain on graphenic nano-sheets with boron or nitrogen atom doping

“…20 Meanwhile, our previous studies have demonstrated that a nitrogenized graphene (abbreviated as C 2 N) monolayer is biocompatible to both protein and DNA systems. 21,22 Thus, modifying the graphenic structures by elemental doping is expected to be an efficient way to tune the biological functions of the nanomaterials.…”