We are a newly created team, launched in 2024, exploring polymorphism and crystallization processes of organic compounds. We aim to gain a better control over crystallization through a joint use of crystal structure prediction calculations (CSP) and crystallization experiments in a lab. We are also developing application possibilities for CSP and NMR Crystallography to tackle difficult structural problems of organic crystals.
National Science Center grant SONATA BIS 2022/46/E/ST4/00392 “Towards understanding of polymorphism and crystallization pathways of organic molecular crystals” – the description of the project for general public can be found here.
Crystallization
Crystallization is a very complex process, in which both kinetic and thermodynamic factors are at play. Our research is focused on the understanding of this process so that we will hopefully be able not only to predict its outcome, but also to influence it according to our needs. To that purpose we are exploring new, easier to control approaches to crystallization in comparison with a classical solution crystallization methods. Among the tested approaches are mechanochemical reactions, crystallization from melt or desolvation processes. The conducted experiments are compared with crystal structure prediction calculations (CSP), leading to a better understanding of the crystal energy landscapes of the studied molecules and their tendencies to crystallize in their specific forms.
Polymorphism and cocrystals
Crystal polymorphism, i.e. the ability of a given compound to form different crystal structures, which can have distinct packing arrangements and/or different conformation of molecules in a crystal, significantly influences their physicochemical properties, including solubility, thermal stability, tabletability, colour, odour and many others. Because of that it is important to know all crystallizable polymorphic forms of widely used chemical substances, especially drugs or agrochemicals. Our research is focused on crystallization and structural characteristic of new polymorphs, with an emphasis on cocrystals, formed by two or more chemicals bound together in one crystal lattice.
CSP and NMR crystallography
In our research it is important to elucidate crystal structures of all crystallized crystal forms. If only possible we use to that purpose single crystal X-Ray crystallography, but many of the crystalized solids are microcrystalline powders, making it impossible to use this technique. Because of that we are constantly developing methods based on NMR crystallography and its joint use with CSP. This part of our research is conducted in a close collaboration with prof. Marek Potrzebowski’s team.
2024
Andrzej Patyra, Justine Vaillé, Soufiyan Omhmmed, Marta K. Dudek, Jérémie Neasta, Anna K. Kiss, Catherine Oiry, Pharmacological and phytochemical insights on the pancreatic β-cell modulation by Angelica L. roots. J. Enthnopharmacol. 2024, 118133 https://doi.org/10.1016/j.jep.2024.118133
Kornel Roztocki, Monika Szufla, Filip Formalik, Volodymyr Bon, Anna Krawczuk, Piotr Paluch, Marta K. Dudek, Stefan Kaskel, Dariusz Matoga. Theoretical and experimental insights into the spatial distribution of functional groups in multivariate flexible metal-organic framework JUK-8(Br)(NO2) ChemRxiv 2024 10.26434/chemrxiv-2024-274k4
Marta K. Dudek, Katarzyna Trzeciak, Justyna Zając, Sławomir Kaźmierski, Edyta Pindelska, Marek Potrzebowski, Lidia Tajber, Tomasz Makowski, Mariia Svyntkivska. A new look at the mechanism of cocrystal formation and coformers exchange in processes forced by mechanical and/or thermal stimuli – ex situ and in situ studies of low-melting eutectic mixtures. Chem. Eur. J. 2024, 30, e202302138 https://doi.org/10.1002/chem.202302138
2023
Agata Jeziorna, Piotr Paluch, Justyna Zając, Rafał Dolot, Marta K. Dudek. Crystallization of elusive polymorphs of meloxicam informed by crystal structure prediction. Cryst. Growth Des. 2023, 23, 5998–6010; https://doi.org/10.1021/acs.cgd.3c00559
