Interaction

curated

Interaction Scheme

Molecule

Rocuronium
Rocuronium

c = 0.0 — 220.0 µM

Host

Acyclic sodium 4 4' %28naphthalene 1 4 diyl%29bis%28butane 1 sulfonate%29 cucurbituril
Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(b...

c = 11.85 µM

Indicator

3 6 diaminoacridin 10 ium
Proflavine

c = 13.16 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.40⋅109 ± 6.00⋅108 M-1
Kd =
logKa = 9.53 ± 0.08
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -54.41 ± 0.44 -13.0 ± 0.11
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 Rocuronium (5.88235294117647e-09 M) and Acyclic sodium 4,4'-(naphthalene-1,4-diyl)bis(butane-1-sulfonate) Cucurbituril (0 — 1.176470588235294e-08 M).