Interaction

curated

Interaction Scheme

Molecule

Rocuronium
Rocuronium

c = 1000.0 µM

Host

Cb7
CB7

c = 0.0 µM

Indicator

Untitled
Tetramethylammonium

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.50⋅104 ± 3000.0 M-1
Kd =
logKa = 4.18 ± 0.09
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -23.84 ± 0.5 -5.7 ± 0.12
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Nuclear Magnetic Resonance
Δδbound = 0.3 ppm
Detailed information about the solvation.
Solvent System Buffer System 50 mM deuterated acetate pD-4.7
Solvents Deuterium Oxide 100.0 %
Additives Na-2,2,2-trideu... 50.0 mM
Source of Concentration estimated
Total concentration 50.0 mM
pH 4.3
Please find here information about the dataset this interaction is part of.
Citation:

D. H. Macartney, M. A. Gamal-Eldin, SupraBank 2024, Cucurbit[7]uril host−guest complexations of steroidal neuromuscular blocking agents in aqueous solution (dataset). https://doi.org/10.34804/supra.20210928130

Link: https://doi.org/10.34804/supra.20210928130
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. A. Gamal-Eldin, D. H. Macartney, Can. J. Chem. 2014, 92, 243–249.

Link: https://doi.org/10.1139/cjc-2013-0490
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Rocuronium (0.0013333333333333333 M) and CB7 (0 — 0.0026666666666666666 M).