Structure-Property Relationships in Heteroatom-Doped g-C 3 N 4 Nanocarriers for Cimetidine: A Computational Study

Key Points

• This research aims to understand how different structural properties of heteroatom-doped g-C3N4 nanocarriers affect their interaction with cimetidine.
• Conducted density functional theory (DFT) simulations to analyze molecular interactions.
• Utilized Monte Carlo molecular dynamics (MD) to study dynamic behaviors of cimetidine with nanocarriers.
• Compared pristine and doped nanocarrier structures to evaluate impact on drug loading.
• Significant differences in interaction energies were observed between cimetidine and doped vs. pristine g-C3N4 nanocarriers.
• Enhanced drug loading capabilities were noted for specific heteroatom configurations.
• Data suggests potential for improved targeted drug delivery systems.