Robust Mechanical Destruction to the Cell Membrane of Carbon Nitride Polyaniline (C₃N): A Molecular Dynamics...

The drug-resistant bacteria, particularly multidrug-resistant bacteria, has emerged as a major global public health concern posing serious threats to human life and survival. Nanomaterials, including graphene, have shown promise as effective antibacterial agents owing to their unique antibacterial mechanism compared with traditional drugs. Despite the structural similarity to graphene, the potential antibacterial activity of carbon nitride polyaniline (C₃N) remains unexplored. In this study, we employed molecular dynamics simulations to investigate the effects of the interaction between the C₃N nanomaterial and the bacterial membrane to evaluate the potential antibacterial activity of C₃N. Our results suggest that C₃N is capable of inserting deep into the bacterial membrane interior, regardless of the presence or absence of positional restraints in the C₃N. The insertion process also resulted in local lipid extraction by the C₃N sheet. Additional structural analyses revealed that C₃N induced significant changes in membrane parameters, including mean square displacement, deuterium order parameters, membrane thickness, and area per lipid. Docking simulations, where all the C₃N are restraint to a specific positions, confirmed that C₃N can extract lipids from the membrane, indicating the strong interaction between the C₃N material and the membrane. Free-energy calculations further revealed that the insertion of the C₃N sheet is energetically favorable and that C₃N exhibits membrane insertion capacity comparable to that observed for graphene, suggesting their potential for similar antibacterial activity. This study provides the first evidence of the potential antibacterial properties of C₃N nanomaterials via bacterial membrane damage and underscores the potential for its use as antibacterial agents in the future applications.