Virtual Screening, Structural Analysis, and Formation Thermodynamics of Carbamazepine Cocrystals.

ABSTRACT: In this study, the existing set of carbamazepine (CBZ) cocrystals was extended through the successful combination of the drug with the positional isomers of acetamidobenzoic acid. The structural and energetic features of the CBZ cocrystals with 3- and 4-acetamidobenzoic acids were elucidated via single-crystal X-ray diffraction followed by QTAIMC analysis. The ability of three fundamentally different virtual screening methods to predict the correct cocrystallization outcome for CBZ was assessed based on the new experimental results obtained in this study and data available in the literature. It was found that the hydrogen bond propensity model performed the worst in distinguishing positive and negative results of CBZ cocrystallization experiments with 87 coformers, attaining an accuracy va

SUBMITTER: Surov AO 

PROVIDER: S-EPMC10052035 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature