Predictions of Drug-Protein Interactions and Study of Magnetically Assisted Release Dynamics of 5-Fluorouracil from Soya Protein-Coated Iron Oxide Core-Shell Nanoparticles.

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.