In silico studies were performed using 5-fluorouracil (5-FU) to
explore the efficacy of template docking and facilitate designing
of drug nanocarrier systems. The binding of human uridine phosphorylase
(huPP1) with 5-FU was found to show the following interactions: (1)
hydrogen bonds were alleviated by a network of GLN217 and ARG219,
(2) hydrophobic interactions were shown by PHE213, THR141, LEU272,
and ILE281 (3) positive electrostatic interactions were shown by PHE213,
THR141, LEU272, SER142, GLU248, and GLY143. As an experimental supplementation
and validation to the adopted computational approach, 5- FU-loaded
soya protein-coated iron oxide (SPCIO) core–shell nanoparticles
were prepared following microemulsion and co-precipitation techniques
and subsequently characterized by FTIR, particle size and zeta potential
studies, TEM, XRD, and DSC techniques. Whereas the FTIR spectra confirm
the presence of the soya protein and drug 5-FU in the nanoparticles,
the zeta potential was found to be suppressed due to the loading of
5-FU. The XRD study confirmed the crystalline nature of the drug-loaded
nanoparticles. TEM analysis suggested that the nanoparticles have
sizes up to 200 nm and the morphology and size remain almost the same
even after loading of the drug 5-FU onto nanoparticles. The soya protein-coated
iron oxide nanoparticles demonstrated zero cytotoxicity against fibroblast
cells. The controlled release of 5-FU was studied in vitro, and the
effects of pH, chemical composition of nanoparticles, extent of drug
loading, and simulated biofluids on the controlled release of 5-FU
were studied. The swelling of nanoparticles and release of 5-FU were
found to increase with increasing strength of the externally applied
magnetic field.