Peculiarities of ibuprofen interaction with polyethylene glycol polymer matrix

The peculiarities of the interaction of ibuprofen with polyethylene glycol (PEG 400) have been studied by FTIR spectroscopy and computer simulation. Quantum chemical calculations of the optimal geometry and IR spectra of two conformers of the ibuprofen molecule were performed at the MP2/6-311 + G (2d,p) level of theory. The calculation results were compared with the experimentally recorded spectra of pure ibuprofen. FTIR spectra of pure ibuprofen and PEG 400 and their solutions at different concentrations (4% and 30%) were registered and analyzed. Molecular docking simulation of non-covalent interactions between ibuprofen and PEG molecules was performed using AutoDock4.2.6 software. It was established that PEG 400 can act as an effective inert matrix for the transfer of ibuprofen without changing its functional properties.