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Rapid Estimation of Binding Constants for Cucurbit[8]uril Ternary Complexes Using Electrochemistry

Liu, J; Lambert, H; Zhang, Y-W; Lee, T-C; (2021) Rapid Estimation of Binding Constants for Cucurbit[8]uril Ternary Complexes Using Electrochemistry. Analytical Chemistry 10.1021/acs.analchem.0c04887. (In press). Green open access

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Abstract

upramolecular complexes are of fundamental interests in biomedicines and adaptive materials, and thus facile methods to determine their binding affinity show usefulness in the design of novel drugs and materials. Herein, we report a novel approach to estimate the binding constants K_{G2} of cucurbit[8]uril-methyl viologen-based ternary complexes (CB8-MV^{2+}-G2) using electrochemistry, achieving high precision (±0.03) and practical accuracy (±0.32) in logKG2 and short measurement time (<10 min). In particular, we have uncovered a linear correlation (R^{2} > 0.8) between the reduction potential of CB8-MV^{2+}-G2 ternary complexes and their reported binding constants from isothermal titration calorimetry, which allow a calibration curve to be plotted based on 25 sample complexes. Mechanistic investigation using experimental and computational approaches reveals that this correlation stems from the dynamic host-guest exchange events occurring after the electron transfer step. Binding constants of unknown ternary complexes, where G2 = hydrocarbons, were estimated, illustrating potential applications for sparsely soluble second guests.

Type: Article
Title: Rapid Estimation of Binding Constants for Cucurbit[8]uril Ternary Complexes Using Electrochemistry
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.analchem.0c04887
Publisher version: https://doi.org/10.1021/acs.analchem.0c04887
Language: English
Additional information: © 2021 The Authors. Published by American Chemical SocietyMade available through a Creative Commons CC-BY License (https://creativecommons.org/licenses/by/4.0/).
Keywords: Redox reactions, Hydrocarbons, Charge transfer, Energy, Titration
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > MAPS Faculty Office
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > MAPS Faculty Office > Institute for Materials Discovery
URI: https://discovery.ucl.ac.uk/id/eprint/10122842
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