Cocrystals of Praziquantel: Discovery by Network-Based Link Prediction - Archive ouverte HAL
Article Dans Une Revue Crystal Growth & Design Année : 2021

Cocrystals of Praziquantel: Discovery by Network-Based Link Prediction

Résumé

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.

Domaines

Chimie
Fichier principal
Vignette du fichier
devogelaer-et-al-2021-cocrystals-of-praziquantel-discovery-by-network-based-link-prediction.pdf (3.26 Mo) Télécharger le fichier
Origine Publication financée par une institution
Licence

Dates et versions

hal-04046237 , version 1 (27-05-2024)

Licence

Identifiants

Citer

Jan-Joris Devogelaer, Maxime Charpentier, Arnoud Tijink, Valérie Dupray, Gérard Coquerel, et al.. Cocrystals of Praziquantel: Discovery by Network-Based Link Prediction. Crystal Growth & Design, 2021, 21 (6), pp.3428-3437. ⟨10.1021/acs.cgd.1c00211⟩. ⟨hal-04046237⟩
29 Consultations
11 Téléchargements

Altmetric

Partager

More