Molecular Stiffening by Macrocycle Clustering

Allosteric stiffening of a portion of a protein surface is a strategy used in nature to regulate protein oligomerization and provide crucial functions for cells. However, a similar strategy to selectively control part of a compound dynamics remains elusive. Here we show that cucurbit[n]uril (CB[n]) macrocycles can bind almost all portions of a tetratopic guest molecule, stiffening the different parts of the guest to different extents. "Host-guest" interactions were found to be instrumental in selectively "freezing" guest molecular motions. The combination of <sup>1</sup>H-NMR (1D, 2D), DOSY, VT-NMR, isothermal titration calorimetry (ITC), mass spectrometry and molecular modelling enabled to highlight the crucial role of cucurbit[8]uril (CB[8]) binding in the selective hardening of relevant portions of the guest molecule. Beyond implications for bioinspired systems mimicking control of a system dynamic to create a new function, this approach has relevance for improving room temperature phosphorescence, and could also be used to allosterically control organocatalysis in water.

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Publication Details

Journal
Angewandte Chemie International Edition
Published
2025-03-25
DOI
https://doi.org/10.1002/anie.202420880
Citations
1
Primary Topic
Supramolecular Chemistry and Complexes
Type
article
Field-Weighted Citation Impact
0.94

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Molecular Stiffening by Macrocycle Clustering

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Molecular Stiffening by Macrocycle Clustering

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article en
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Abstract

Allosteric stiffening of a portion of a protein surface is a strategy used in nature to regulate protein oligomerization and provide crucial functions for cells. However, a similar strategy to selectively control part of a compound dynamics remains elusive. Here we show that cucurbit[n]uril (CB[n]) macrocycles can bind almost all portions of a tetratopic guest molecule, stiffening the different parts of the guest to different extents. "Host-guest" interactions were found to be instrumental in selectively "freezing" guest molecular motions. The combination of <sup>1</sup>H-NMR (1D, 2D), DOSY, VT-NMR, isothermal titration calorimetry (ITC), mass spectrometry and molecular modelling enabled to highlight the crucial role of cucurbit[8]uril (CB[8]) binding in the selective hardening of relevant portions of the guest molecule. Beyond implications for bioinspired systems mimicking control of a system dynamic to create a new function, this approach has relevance for improving room temperature phosphorescence, and could also be used to allosterically control organocatalysis in water.

Angewandte Chemie International EditionVol. 64(22)
Centre National de la Recherche Scientifique (FR), Institut Universitaire de France (FR), University of Macau (MO), Aix-Marseille Université (FR), Institut de Chimie Radicalaire (FR), Centrale Méditerranée (FR)
Aix-Marseille Université, Agence Nationale de la Recherche, Universidade de Macau, Centre National de la Recherche Scientifique
Clean water and sanitation
Openalex Percentile: Top 28%
Supramolecular Chemistry and Complexes
0.94
DOIOpen Access PDFOpenAlex
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