An Updated Structure of Oxybutynin Hydrochloride.

ABSTRACT: Oxybutynin (Ditropan), a widely distributed muscarinic antagonist for treating the overactive bladder, has been awaiting a definitive crystal structure for nearly 50 years due to the sample and technique limitations. Past reports used powder X-ray diffraction (PCRD) to shed light on the possible packing of the molecule however a 3D structure remained elusive. Here we used Microcrystal Electron Diffraction (MicroED) to successfully unveil the 3D structure of oxybutynin hydrochloride. We identify several inconsistencies between the reported PXRD analyses and the experimental structure. Using the improved model, molecular docking was applied to investigate the binding mechanism between M₃ muscarinic receptor (M₃R) and (R)-oxybutynin, revealing essential contacts/r

SUBMITTER: Lin J 

PROVIDER: S-EPMC11185708 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature