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<p>The current investigation aims to explore the potential application of platinum-doped graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) for delivering the anticancer drug tegafur, by utilizing density functional theory to extensively explore the electronic properties, nature of interaction, thermodynamic properties, and adsorption properties of the g-C<sub>3</sub>N<sub>4</sub> and tegafur (Tgr) complexes. Adsorption energy calculations reveal that all systems underwent chemical adsorption with relatively low negative adsorption energies; −&#xa0;0.738&#xa0;eV, −&#xa0;1.290&#xa0;eV, −&#xa0;1.400&#xa0;eV, −&#xa0;0.772&#xa0;eV, −&#xa0;0.785&#xa0;eV, and −&#xa0;0.647&#xa0;eV for B_complex, As_complex Ge_complex, Si_complex, Sb_complex, and Te_complex, respectively. The calculated drug release energies for the various substrates were also considered. All substrates exhibited favorable drug release energies, with As_complex (−&#xa0;28.252&#xa0;eV), B_complex (−&#xa0;14.091&#xa0;eV), and Sb_complex (−&#xa0;14.025&#xa0;eV) showing the most negative values, indicating a highly favorable drug release. Visual studies reveal that all the studied systems demonstrate weak intermolecular forces as a result of the dominance of van der Waals intermolecular interactions, with emphasis on Ge_complex and Si_complex complexes. Hence, our findings suggest the studied systems exhibit potential as drug delivery materials.</p> Graphical abstract <p></p>

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Metalloids encapsulated Pt-doped graphitic carbon nanostructure for anticancer therapeutic delivery: perspective from computational study

  • 期刊论文

  • 发表日期：

    2025年11月20日

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  • Lubem Aondoakaa,
  • Osinde I. Martin,
  • Peter O. Ajala,
  • Gaddafi I. Abubakar

摘要

The current investigation aims to explore the potential application of platinum-doped graphitic carbon nitride (g-C3N4) for delivering the anticancer drug tegafur, by utilizing density functional theory to extensively explore the electronic properties, nature of interaction, thermodynamic properties, and adsorption properties of the g-C3N4 and tegafur (Tgr) complexes. Adsorption energy calculations reveal that all systems underwent chemical adsorption with relatively low negative adsorption energies; − 0.738 eV, − 1.290 eV, − 1.400 eV, − 0.772 eV, − 0.785 eV, and − 0.647 eV for B_complex, As_complex Ge_complex, Si_complex, Sb_complex, and Te_complex, respectively. The calculated drug release energies for the various substrates were also considered. All substrates exhibited favorable drug release energies, with As_complex (− 28.252 eV), B_complex (− 14.091 eV), and Sb_complex (− 14.025 eV) showing the most negative values, indicating a highly favorable drug release. Visual studies reveal that all the studied systems demonstrate weak intermolecular forces as a result of the dominance of van der Waals intermolecular interactions, with emphasis on Ge_complex and Si_complex complexes. Hence, our findings suggest the studied systems exhibit potential as drug delivery materials.

Graphical abstract