Fluvoxamine: First comprehensive insights into its molecular characteristics and inclusion complexation with β-cyclodextrin.

ABSTRACT: Fluvoxamine (FXM) is a well-known selective serotonin reuptake inhibitor (SSRI) for treating depression and has recently been repurposed for efficacious treatment of coronavirus disease 2019. Although cyclodextrin (CD) encapsulation effectively improves the physicochemical properties of structurally diverse SSRIs, the molecular understanding of their associations is deficient. This comprehensive study used single-crystal X-ray diffraction integrated with density functional theory (DFT) calculation to provide deep insights into the conformationally flexible FXM and its inclusion complexation with β-CD. X-ray analysis revealed the first crystallographic evidence of the uncomplexed 3FXM-H⁺·3maleate^- (1). Three FXM-H⁺ ions are counter-balanced by three p

SUBMITTER: Aree T 

PROVIDER: S-EPMC11787589 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature