Cocrystals of Praziquantel: Discovery by Network-Based Link Prediction.

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 diffrac

SUBMITTER: Devogelaer JJ 

PROVIDER: S-EPMC8276530 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature