AI Article Synopsis
- - A new flexible metal-organic framework (MOF) is designed to capture and hold different guest molecules using a structured internal water network.
- - The study uses this water-based entrapment method to detail the three-dimensional structures of 14 bioactive compounds, including 3 that are natural product intermediates.
- - Single-crystal X-ray diffraction shows that the guests are surrounded by hydrogen-bonded water networks, primarily relying on weak dispersion forces for stability while achieving precise molecule alignment through specific interactions.
Article Abstract
We introduce a versatile metal-organic framework (MOF) for encapsulation and immobilization of various guests using highly ordered internal water network. The unique water-mediated entrapment mechanism is applied for structural elucidation of 14 bioactive compounds, including 3 natural product intermediates whose 3D structures are clarified. The single-crystal X-ray diffraction analysis reveals that incorporated guests are surrounded by hydrogen-bonded water networks inside the pores, which uniquely adapt to each molecule, providing clearly defined crystallographic sites. The calculations of host-solvent-guest structures show that the guests are primarily interacting with the MOF through weak dispersion forces. In contrast, the coordination and hydrogen bonds contribute less to the total stabilization energy, however, they provide highly directional point interactions, which help align the guests inside the pore.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10762011 | PMC |
| http://dx.doi.org/10.1038/s41467-023-44401-w | DOI Listing |
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