Inclusion Scenarios and Conformational Flexibility of the SSRI Paroxetine as Perceived from Polymorphism of β-Cyclodextrin-Paroxetine Complex.

ABSTRACT: Depression, a global mental health problem, is prevalent during the coronavirus disease 2019 (COVID-19) pandemic and can be efficiently treated by selective serotonin reuptake inhibitors (SSRIs). Our study series aims at forwarding insights on the β-cyclodextrin (β-CD)-SSRI inclusion complexes by X-ray crystallography combined with density functional theory (DFT) calculation. Here, we report a new crystal form (II) of the 1:1 β-CD-paroxetine (PXT) complex, which is inspired by the reported 2:1 β-CD-PXT complex (crystal form I), reflecting an elusive phenomenon of the polymorphism in CD inclusion complexes. The β-CD-PXT polymorphism stems from the PXT conformational flexibility, which is defined by torsion angles κ, ε around the -CH₂-O- group bridging the A- and C-D

SUBMITTER: Aree T 

PROVIDER: S-EPMC8781563 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature