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

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Materialkemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Materials Chemistry (hsv//eng)

Nyckelord

defects

drug delivery

metal–organic frameworks

molecular simulations

solid-state NMR spectroscopy

Conformations

Drug interactions

Nuclear magnetic resonance spectroscopy

Carrier interactions

Coulombic attractions

Design and application

Drug delivery system

Loading capacities

Synergistic combinations

Loading

adenosine phosphate

metal organic framework

nanocapsule

organometallic compound

phosphate

phosphonic acid derivative

phthalic acid derivative

UiO-66

chemistry

conformation

drug formulation

drug release

molecular docking

porosity

surface property

Adenosine Monophosphate

Drug Compounding

Drug Liberation

Metal-Organic Frameworks

Molecular Conformation

Molecular Docking Simulation

Nanocapsules

Organometallic Compounds

Organophosphonates

Phosphates

Phthalic Acids

Surface Properties

Publikations- och innehållstyp

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