Interaction

curated

Interaction Scheme

Molecule

Vecuronium
Vecuronium

c = 0.0 — 92.0 µM

Host

Acyclic %28sodium 3 3' %281 4 phenylenebis%28oxy%29%29bis%28propane 1 sulfonate%29 cucurbiturils
Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis...

c = 9.39 µM

Indicator

Untitled
Rhodamine 6G

c = 10.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.80⋅106 ± 9.00⋅105 M-1
Kd =
logKa = 6.76 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -38.61 ± 0.27 -9.23 ± 0.06
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Absorbance
𝛌abs = 550.0 nm
Detailed information about the solvation.
Solvent System Buffer System 20 mM phosphate pH-7.4
Solvents water
Additives Sodium dihydro... 20.0 mM
Source of Concentration
Total concentration 20.0 mM
pH 7.4
Please find here information about the dataset this interaction is part of.
Citation:

B. Zhang, L. Isaacs, D. Ma, U. Hoffmann, M. G. Sundrup, M. Eikermann, SupraBank 2024, Acyclic Cucurbit[n]uril-Type Molecular Containers Bind Neuromuscular Blocking Agents In Vitro and Reverse Neuromuscular Block In Vivo (dataset). https://doi.org/10.34804/supra.2021092848

Link: https://doi.org/10.34804/supra.2021092848
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

D. Ma, B. Zhang, U. Hoffmann, M. G. Sundrup, M. Eikermann, L. Isaacs, Angew. Chem. Int. Ed. 2012, 51, 11358–11362.

Link: https://doi.org/10.1002/anie.201206031
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Vecuronium (3.4482758620689654e-06 M) and Acyclic (sodium 3,3'-(1,4-phenylenebis(oxy))bis(propane-1-sulfonate) Cucurbiturils (0 — 6.896551724137931e-06 M).