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

Thedrug-resistant bacteria, particularly multidrug-resistantbacteria,has emerged as a major global public health concern posing seriousthreats to human life and survival. Nanomaterials, including graphene,have shown promise as effective antibacterial agents owing to theirunique antibacterial mechanism compared with traditional drugs. Despitethe structural similarity to graphene, the potential antibacterialactivity of carbon nitride polyaniline (C3N) remains unexplored.In this study, we employed molecular dynamics simulations to investigatethe effects of the interaction between the C3N nanomaterialand the bacterial membrane to evaluate the potential antibacterialactivity 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 inthe C3N. The insertion process also resulted in local lipidextraction by the C3N sheet. Additional structural analysesrevealed that C3N induced significant changes in membraneparameters, including mean square displacement, deuterium order parameters,membrane thickness, and area per lipid. Docking simulations, whereall the C3N are restraint to a specific positions, confirmedthat C3N can extract lipids from the membrane, indicatingthe strong interaction between the C3N material and themembrane. Free-energy calculations further revealed that the insertionof the C3N sheet is energetically favorable and that C3N exhibits membrane insertion capacity comparable to thatobserved for graphene, suggesting their potential for similar antibacterialactivity. This study provides the first evidence of the potentialantibacterial properties of C3N nanomaterials via bacterialmembrane damage and underscores the potential for its use as antibacterialagents in the future applications.