Defect‐Assisted Loading and Docking Conformations of Pharmaceuticals in Metal–Organic Frameworks

作者：Yao Fu, Zhengzhong Kang, Weicheng Cao, Jinglin Yin, Yaoquan Tu, Jianhua Li, Hanxi Guan, Yiran Wang, Qi Wang, Xueqian Kong · 发表于：Angewandte Chemie International Edition · 年份：2021 · DOI：10.1002/anie.202010231 · 被引用次数：47 · 研究领域：Metal-Organic Frameworks: Synthesis and Applications、Advanced NMR Techniques and Applications、Magnetism in coordination complexes

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.