Electron Spin Resonance Spectrum Simulations of Possible Radicals of the Ketoprofen Molecule

Abstract

In this study, the molecular structure of Ketoprofen molecule, which is the drug active ingredient , was revealed by using the Density Functional Theory method and the Molecular Mechanical Force Field method. First of all, conformational space scanning in the Ketoprofen molecule was performed by the Molecular Mechanical Force Field method. The most stable structure of the ketoprofen molecule was found with the help of the Density Functional Theory method. The geometry parameters of the ketoprofen molecule and the Nuclear Magnetic Resonance parameters were calculated with the help of the Density Functional Theory method. Possible radicals were modeled using the most stable structure of the ketoprofen molecule. Electron Spin Resonance parameters of these possible radicals were calculated with the Density Functions Theory method. The calculated Electron Spin Resonance parameters were used in the JEOL IsoSimu/Fa Version 2.2.0 simulation program and theoretical Electron Spin Resonance spectra of possible radicals were obtained.