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<p>Present work aimed to investigate how the carbon nitride nanocage (CNNC) has potential for dual functionality as sensor and adsorbent to eliminate and identify Fosfomycin (FM) through density functional theory calculations. To achieve this, bonding between FM and CNNC has been assessed across three distinct setups, with the most secure configuration being identified. The findings demonstrated the connection between FM and CNNC, underscoring the practicality, exothermic quality, and natural occurrence of the bond, demonstrating CNNC’s efficacy as an FM adsorbent. Furthermore, the research examined how H<sub>2</sub>O as a solvent and various temperatures influenced thermodynamic properties. Intriguingly, outcomes suggested that mentioned elements exerted negligible influence on the interactions. Nevertheless, Observations indicate that connections were somewhat more robust at lower temperatures and in vacuum. Furthermore, Frontier Molecular Orbitals (FMOs) investigation revealed a bandgap of 2.85&#xa0;eV for CNNC, decreased by 47.71% following FM adsorption. The implication is a significant reduction in electrochemical conductance of CNNC during FM absorption phase, hinting at its possible application as analytical indicator for electrochemical identification of FM.</p>

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A computer-aided study on the potential detection and removal of fosfomycin antibiotics drugs by C24N24 nanocage

  • 期刊论文

  • 发表日期：

    2026年5月22日

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  • Qamar Abuhassan,
  • Yasir Jamal Rajaa,
  • Ghada Al-Assi,
  • G. Padma Priya,
  • O. Waleed,
  • Subhashree Ray,
  • Amrita Pal,
  • Vimal Arora,
  • Nazira Madatova,
  • Miyribek Seytnazarov,
  • Doniyor Jumanazarov

摘要

Present work aimed to investigate how the carbon nitride nanocage (CNNC) has potential for dual functionality as sensor and adsorbent to eliminate and identify Fosfomycin (FM) through density functional theory calculations. To achieve this, bonding between FM and CNNC has been assessed across three distinct setups, with the most secure configuration being identified. The findings demonstrated the connection between FM and CNNC, underscoring the practicality, exothermic quality, and natural occurrence of the bond, demonstrating CNNC’s efficacy as an FM adsorbent. Furthermore, the research examined how H2O as a solvent and various temperatures influenced thermodynamic properties. Intriguingly, outcomes suggested that mentioned elements exerted negligible influence on the interactions. Nevertheless, Observations indicate that connections were somewhat more robust at lower temperatures and in vacuum. Furthermore, Frontier Molecular Orbitals (FMOs) investigation revealed a bandgap of 2.85 eV for CNNC, decreased by 47.71% following FM adsorption. The implication is a significant reduction in electrochemical conductance of CNNC during FM absorption phase, hinting at its possible application as analytical indicator for electrochemical identification of FM.