Investigations of structural, spectral (IR, 1H‑, 9F‑, 11B‑, 13C‑, 15 N‑, 17O‑NMR) and anticancer properties of 5FU@B12N12 complexes
Özet
B12N12 nanocage was selected as a drug carrier for 5-fluorouracil (5FU). Both compounds were optimized B3LYP/6–
31 + G(d) level in the water. Electrophilic/nucleophilic attack regions and the appropriate interaction sites were determined
by molecular electrostatic potential (MEP) maps. The possible interaction structure between 5FU and B12N12
nanocage was
determined. Additionally, it was determined that five pieces of 5FU were coordinated to BN nanocage step by step. Each
compound is characterized as structurally. IR, 1H-, 9F-, 11B-, 13C-, 15 N-, 17O-NMR spectra are calculated and compared
with published data. The interaction energies and deformation energies were calculated for each BN-5FU complex. As
for the biological application, 5FU and B12N12
nanocage were interacted with vascular endothelial growth factor receptor
2 (VEGFR2), which PDB ID is 2OH4. The possible structure of drugs at pH = 7 ± 1 was determined. Molecular docking
analyses of each drug and its possible structures were performed with 2OH4. It was found that studied compounds interacted
with 2OH4. This result implies that the studied compounds can be used as an anti-cancer drug.