Drug delivery potential of γ-graphyne, 6,6,12-graphyne and γ-graphdiyne for 5-Fluorouracil: insights from DFT calculations
Anushree Maurya, Abhay Nandan Mishra, Jayant Srivastava, Sumit Mishra, Mamta Pal, Raj Mani Shukla, Zohra Siddiqui, Mustafa Kurban, Onkar Prasad, Leena Sinha
Abstract
The present work aims to investigate the potential of γ-Graphyne, 6,6,12-Graphyne and γ-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 γ-Graphyne, 6,6,12-Graphyne and γ-Graphdiyne as carriers for 5-Fluorouracil drug in drug delivery system.