MicroED Structures of Fluticasone Furoate and Fluticasone Propionate Provide New Insights to Their Function.

ABSTRACT: The detailed understanding of fluticasone, a widely prescribed medicine for allergic rhinitis, asthma, and chronic obstructive pulmonary disease (COPD), has not been complete due to challenges in structural elucidation. The three-dimensional (3D) structure of fluticasone furoate 1 remained undetermined for decades, while the existing structures of fluticasone propionate 2 required refinement against improved data. In this study, we applied microcrystal electron diffraction (MicroED) to determine the 3D structures of 1 and 2 in their drug formulation state. Density functional theory (DFT) calculations were utilized to model solvent effects to determine the preferred geometries in solution. A comparative analysis of structures of 1 and 2 across three

SUBMITTER: Lin J 

PROVIDER: S-EPMC11429809 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature