Adsorption Behaviors of Typical Proteins on BP, GR, and C₂N Surfaces

Abstract

The biotoxicity of nanomaterials is very important for the application of nanomaterials in biomedical systems. In this study, proteins with varying secondary structures (α-helices, βsheets, and mixed α/β structures) were employed to investigate the biological properties of three representative two-dimensional (2D) nanomaterials; these nanomaterials consisted of black phosphorus (BP), graphene (GR), and nitrogenized graphene (C 2 N) and were studied using molecular dynamics simulations. The results showed that the α-helix motif underwent a slight structural change on the BP surface and little structural change on the C 2 N surface. In contrast, the structure of the β-sheet motif remained fairly intact on both the BP and C 2 N surfaces. The αhelix and β-sheet motifs were able to freely migrate on the BP surface, but they were anchored to the C 2 N surface. In contrast to BP and C 2 N, GR severely disrupted the structures of the α-helix and β-sheet motifs. BBA protein with mixed α/β structures adsorbed on the BP and C 2 N surfaces and exhibited biological behaviors that were consistent with those of the α-helix and β-sheet motifs. In summary, C 2 N may possess better biocompatibility than BP and GR and is expected to have applications in the biomedical field. This study not only comprehensively evaluated the biological characteristics of nanomaterials but also provided a theoretical strategy to explore and distinguish the surface characteristics of nanomaterials.

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

“…QTAIM analysis is employed in this investigation to offer a better comprehension of the nature and strength of interaction between the drug molecules and the delivery surfaces. 22 Primarily, the strength of the bond is measured by the electron density (ρ), while the types of interactions are determined by the Laplacian of electron density (∇2ρ) and total electron energy density (H). According to QTAIM theory, noncovalent nature of interaction is indicated by a positive value for Laplacian ∇ 2 ρ(r), whereas a negative value infers covalent nature of interaction.…”

“…As a result, C 2 N can release the drug at the desired site and be removed from the system without causing toxicity. 22 Gallo et al demonstrated the adsorption of antitubercular compounds on the surface of functionalized SWCNTs and fullerenes using density functional theory. 23 Liu et al demonstrated experimentally and theoretically that C 2 N is highly targeted and biocompatible, causing no toxicity to normal cells before or after drug release.…”

“…Liu et al recently investigated C 2 N biocompatibility and found that it does not alter the structure of proteins in cells. As a result, C 2 N can release the drug at the desired site and be removed from the system without causing toxicity . Gallo et al demonstrated the adsorption of antitubercular compounds on the surface of functionalized SWCNTs and fullerenes using density functional theory …”

“…Liu et al demonstrated experimentally and theoretically that C 2 N is highly targeted and biocompatible, causing no toxicity to normal cells before or after drug release . Anota and Cocoletzi reported the electronic and structural properties of metformin molecule on the surface and ends of (5, 5) BN nanotubes as being mostly chemisorption in nature .…”

“…23 Liu et al demonstrated experimentally and theoretically that C 2 N is highly targeted and biocompatible, causing no toxicity to normal cells before or after drug release. 22 Anota and Cocoletzi reported the electronic and structural properties of metformin molecule on the surface and ends of (5, 5) BN nanotubes as being mostly chemisorption in nature. 24 Metformin (MF) or the commercial hydrochloride of metformin, an oral biguanide medicine, is used in the treatment and prevention of type 2 diabetes (diabete insulinindependent).…”