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

对于药物配合物来说，重要的是不仅要具有药物作用，而且要在保存过程中保持稳定。为了控制和保持药物功能，晶体工程中的共结晶技术作为一种新的药物设计技术受到人们的关注。共晶由两个以上的有机分子通过静电分子间相互作用而组成。在这项研究中，我们利用同步辐射x射线衍射进行电荷密度分析，实现了共晶药物功能的直接可视化。我们成功地可视化了咖啡因分子与草酸共晶的电荷密度和静电势。静电电位的直接可视化有望为共晶药物配合物的物理定量预测开辟新的途径。

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.