Journal
COMMUNICATIONS CHEMISTRY
Volume 2, Issue -, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s42004-019-0171-y
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Funding
- Deutsche Forschungsgemeinschaft [DFG-SPP 1807]
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The active pharmaceutical ingredient rotigotine-a dopamine agonist for the treatment of Parkinson's and restless leg diseases-was known to exist in only one polymorphic form since 1985. In 2008, the appearance of a thermodynamically more stable and significantly less soluble polymorph led to a massive batch recall followed by economic and public health implications. Here, we carry out state-of-the-art computational crystal structure prediction, revealing the late-appearing polymorph without using any prior information. In addition, we predict a third crystalline form of rotigotine having thermodynamic stability between forms I and II. We provide quantitative description of the relative stability and solubility of the rotigotine polymorphs. Our study offers new insights into a challenging polymorphic system and highlights the robustness of contemporary computational crystal structure prediction during pharmaceutical development.
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