Drug delivery potential of γ-graphyne, 6,6,12-graphyne and γ-graphdiyne for 5-Fluorouracil: insights from DFT calculations

Maurya A., Mishra A. N., Srivastava J., Mishra S., Pal M., Shukla R., ...Daha Fazla

COMPOSITE INTERFACES, 2025 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1080/09276440.2025.2460350
  • Dergi Adı: COMPOSITE INTERFACES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Ankara Üniversitesi Adresli: Evet

Özet

The present work aims to investigate the potential of gamma-Graphyne, 6,6,12-Graphyne and gamma-Graphdiyne as nanocarriers for the anti-cancer drug 5-Fluorouracil (5FU) using density functional theory (DFT). The 5FU drug is effective in treating various cancers. However, 5FU results in severe toxicological damage to the gastrointestinal (GI) system and blood factors, which necessitates the development of promising drug delivery systems to achieve a better therapeutic effect with fewer side effects. To proceed with the aim, the drug and selected carriers were optimized using the DFT/B3LYP/6-31 G(d,p) method. The optimized drug was adsorbed on the surface of carriers and the existence of non-bonding interactions validated the adsorption process. The adsorption energies incorporating the basis set superposition error (BSSE) were calculated and analyzed. The solvent effect on the complexes was studied, and corresponding solvation energies were calculated. The interaction behavior of the drug-nanocarrier complexes has been analyzed at different pH values representative of the physiological range, including acidic, neutral and slightly basic conditions. The results suggest the capability of gamma-Graphyne, 6,6,12-Graphyne and gamma-Graphdiyne as carriers for 5-Fluorouracil drug in drug delivery system.