Login / Signup

Defect-Assisted Loading and Docking Conformations of Pharmaceuticals in Metal-Organic Frameworks.

Yao FuZhengzhong KangWeicheng CaoJinglin YinYaoquan TuJianhua LiHanxi GuanYiran WangQi WangKangren Kong
Published in: Angewandte Chemie (International ed. in English) (2021)
Understanding of drug-carrier interactions is essential for the design and application of metal-organic framework (MOF)-based drug-delivery systems, and such drug-carrier interactions can be fundamentally different for MOFs with or without defects. Herein, we reveal that the defects in MOFs play a key role in the loading of many pharmaceuticals with phosphate or phosphonate groups. The host-guest interaction is dominated by the Coulombic attraction between phosphate/phosphonate groups and defect sites, and it strongly enhances the loading capacity. For similar molecules without a phosphate/phosphonate group or for MOFs without defects, the loading capacity is greatly reduced. We employed solid-state NMR spectroscopy and molecular simulations to elucidate the drug-carrier interaction mechanisms. Through a synergistic combination of experimental and theoretical analyses, the docking conformations of pharmaceuticals at the defects were revealed.
Keyphrases
  • metal organic framework
  • molecular dynamics
  • solid state
  • molecular dynamics simulations
  • single cell
  • adverse drug
  • drug induced
  • emergency department