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May 31, 2026Materials Advances0 citationsOpen Access

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

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ZKZahraa Falah KhudairUniversity of Al-QadisiyahFNFavour A. NelsonKEKingsley Etim

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.

Abstract

In this work, a comprehensive density functional theory (DFT) and Monte Carlo molecular dynamics (MD) investigation is conducted to evaluate the interaction of cimetidine (Cmt), an anti-ulcer drug, with pristine...

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Cite This Study

Khudair et al. (2026) studied this question.

synapsesocial.com/papers/6a1bd0df5783ba022b6fc880https://doi.org/10.1039/d6ma00432f
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