Cocrystals of Praziquantel : discovery by network-based link prediction
Devogelaer, Jan-Joris and Charpentier, Maxime D. and Tijink, Arnoud and Dupray, Valerie and Coquerel, Gérard and Johnston, Karen and Meekes, Hugo and Tinnemans, Paul and Vlieg, Elias and ter Horst, Joop H. and de Gelder, René (2021) Cocrystals of Praziquantel : discovery by network-based link prediction. Crystal Growth and Design, 21 (6). pp. 3428-3437. ISSN 1528-7483 (https://doi.org/10.1021/acs.cgd.1c00211)
Preview |
Text.
Filename: Devogelaer_etal_CGD_2021_Cocrystals_of_praziquantel_discovery_by_network_based_link.pdf
Final Published Version License: Download (3MB)| Preview |
Abstract
Cocrystallization has been promoted as an attractive early development tool as it can change the physicochemical properties of a target compound and possibly enable the purification of single enantiomers from racemic compounds. In general, the identification of adequate cocrystallization candidates (or coformers) is troublesome and hampers the exploration of the solid-state landscape. For this reason, several computational tools have been introduced over the last two decades. In this study, cocrystals of Praziquantel (PZQ), an anthelmintic drug used to treat schistosomiasis, are predicted with network-based link prediction and experimentally explored. Single crystals of 12 experimental cocrystal indications were grown and subjected to a structural analysis with single-crystal X-ray diffraction. This case study illustrates the power of the link-prediction approach and its ability to suggest a diverse set of new coformer candidates for a target compound when starting from only a limited number of known cocrystals.
ORCID iDs
Devogelaer, Jan-Joris, Charpentier, Maxime D., Tijink, Arnoud, Dupray, Valerie, Coquerel, Gérard, Johnston, Karen ORCID: https://orcid.org/0000-0002-5817-3479, Meekes, Hugo, Tinnemans, Paul, Vlieg, Elias, ter Horst, Joop H. ORCID: https://orcid.org/0000-0003-0118-2160 and de Gelder, René;-
-
Item type: Article ID code: 76922 Dates: DateEvent2 June 2021Published20 May 2021Published Online20 May 2021AcceptedSubjects: Technology > Chemical engineering Department: Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences
Faculty of Engineering > Chemical and Process EngineeringDepositing user: Pure Administrator Date deposited: 30 Jun 2021 14:49 Last modified: 01 Oct 2024 00:37 URI: https://strathprints.strath.ac.uk/id/eprint/76922