All Outputs (8)

Predictive identification of co-formers in co-amorphous systems (2020)
Journal Article
Chambers, L. I., Grohganz, H., Palmelund, H., Löbmann, K., Rades, T., Musa, O. M., & Steed, J. W. (2021). Predictive identification of co-formers in co-amorphous systems. European Journal of Pharmaceutical Sciences, 157, Article 105636. https://doi.org/10.1016/j.ejps.2020.105636

This work aims to understand the properties of co-formers that form co-amorphous pharmaceutical materials and to predict co-amorphous system formation. A partial least square – discriminant analysis (PLS-DA) was performed using known co-amorphous sys... Read More about Predictive identification of co-formers in co-amorphous systems.

Drug Mimetic Organogelators for the Control of Concomitant Crystallization of Barbital and Thalidomide (2020)
Journal Article
Saikia, B., Mulvee, M. T., Torres-Moya, I., Sarma, B., & Steed, J. W. (2020). Drug Mimetic Organogelators for the Control of Concomitant Crystallization of Barbital and Thalidomide. Crystal Growth and Design, 20(12), 7989-7996. https://doi.org/10.1021/acs.cgd.0c01240

A strategic approach to control the polymorphism of two related drugs by introducing a drug-mimetic imide functional group into the molecular weight organogelator structure is presented. This was achieved with novel aminoglutethimide-derived bis(urea... Read More about Drug Mimetic Organogelators for the Control of Concomitant Crystallization of Barbital and Thalidomide.

Minimizing polymorphic risk through cooperative computational and experimental exploration (2020)
Journal Article
Taylor, C. R., Mulvee, M. T., Perenyi, D. S., Probert, M. R., Day, G. M., & Steed, J. W. (2020). Minimizing polymorphic risk through cooperative computational and experimental exploration. Journal of the American Chemical Society, 142(39), 16668-16680. https://doi.org/10.1021/jacs.0c06749

We combine state-of-the-art computational crystal structure prediction (CSP) techniques with a wide range of experi-mental crystallization methods to understand and explore crystal structure in pharmaceuticals and minimize the risk of unanticipated l... Read More about Minimizing polymorphic risk through cooperative computational and experimental exploration.

The crystal engineering of radiation-sensitive diacetylene cocrystals and salts (2020)
Journal Article
Hall, A. V., Yufit, D. S., Apperley, D. C., Senak, L., Musa, O. M., Hood, D. K., & Steed, J. W. (2020). The crystal engineering of radiation-sensitive diacetylene cocrystals and salts. Chemical Science, 11(30), 8025-8035. https://doi.org/10.1039/d0sc02540b

In this work we develop photoreactive cocrystals/salts of a commercially-important diacetylene, 10,12- pentacosadiynoic acid (PCDA, 1) and report the first X-ray crystal structures of PCDA based systems. The topochemical reactivity of the system is m... Read More about The crystal engineering of radiation-sensitive diacetylene cocrystals and salts.

Encapsulated Nanodroplet Crystallization of Organic-Soluble Small Molecules (2020)
Journal Article
Tyler, A. R., Ragbirsingh, R., McMonagle, C. J., Waddell, P. G., Heaps, S. E., Steed, J. W., Thaw, P., Hall, M. J., & Probert, M. R. (2020). Encapsulated Nanodroplet Crystallization of Organic-Soluble Small Molecules. Chem, 6(7), 1755-1765. https://doi.org/10.1016/j.chempr.2020.04.009

Small molecules can form crystalline solids, in which individual molecules pack together into ordered three-dimensional arrays. Once a suitable crystal is grown, the packing and atomic connectivity of the constituent molecules can be studied by X-ray... Read More about Encapsulated Nanodroplet Crystallization of Organic-Soluble Small Molecules.

Lilypad aggregation: localised self-assembly and metal sequestration at a liquid-vapour interface (2020)
Journal Article
Jones, C. D., Lewis, A. R., Jones, D. R., Ottley, C., Liu, K., & Steed, J. W. (2020). Lilypad aggregation: localised self-assembly and metal sequestration at a liquid-vapour interface. Chemical Science, 11(28), 7501-7510. https://doi.org/10.1039/d0sc02190c

Spatially resolved soft materials, such as vesicles and microgels, have shown promise as selective adsorbents and microscale reaction vessels. However, spatiotemporal control of aggregation can be difficult to achieve. In this study, nickel(II) chlor... Read More about Lilypad aggregation: localised self-assembly and metal sequestration at a liquid-vapour interface.

Hybrid GMP–polyamine hydrogels as new biocompatible materials for drug encapsulation (2020)
Journal Article
Lopera, A., Aguilar, J. A., Belda, R., Verdejo, B., Steed, J. W., & García-España, E. (2020). Hybrid GMP–polyamine hydrogels as new biocompatible materials for drug encapsulation. Soft Matter, 16(28), 6514-6522. https://doi.org/10.1039/d0sm00704h

Here we present the preparation and characterization of new biocompatible materials for drug encapsulation. These new gels are based on positively charged [1+1] 1H-pyrazole-based azamacrocycles which minimise the electrostatic repulsions between the... Read More about Hybrid GMP–polyamine hydrogels as new biocompatible materials for drug encapsulation.

Calcium cyclic carboxylates as structural models for calcium carbonate scale inhibitors (2020)
Journal Article
Hong, Y., Yufit, D. S., Letzelter, N., & Steed, J. W. (2020). Calcium cyclic carboxylates as structural models for calcium carbonate scale inhibitors. CrystEngComm, 22(15), 2585-2592. https://doi.org/10.1039/d0ce00243g

Cyclic oligocarboxylic acids are the most commonly explored phosphate-free inhibitors for calcium carbonate scale deposition. The structural chemistry of calcium complexes of candidate inhibitors has the potential to give insight into inhibitor mode... Read More about Calcium cyclic carboxylates as structural models for calcium carbonate scale inhibitors.