Visualization of cocrystalized pharmaceutical functions using synchrotron radiation X-ray diffraction

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For pharmaceutical complexes, it is important not only to have effect of medicine, but also to stabilize in preservation. One of crystal engineering, cocrystallization, attracts attention as new drug design technology in order to control and keep pharmaceutical functions. Cocrystal consists of more than 2 organic molecule by electrostatic intermolecular interactions. In this study, we carried out the direct visualization of cocrystalized pharmaceutical functions by charge density analysis using synchrotron radiation X-ray diffraction. We succeeded to visualize clearly the charge density and electrostatic potential of cocrystal of caffeine molecule and oxalic acid. The direct visualization of electrostatic potential expects to open a prediction of cocrystalized pharmaceutical complexes by physical quantification.