Interaction

curated

Interaction Scheme

Molecule

Rocuronium
Rocuronium

c = 0.0 — 54.0 µM

Host

Sugammadex
Sugammadex

c = 21.6 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.05⋅107 ± 1.60⋅106 M-1
Kd =
logKa = 7.02 ± 0.07
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -40.08 ± 0.38 -9.58 ± 0.09
ΔH = -27.86 ± 0.25 -6.66 ± 0.06
-TΔS = -12.22 -2.92
J mol-1 K-1 cal mol-1 K-1
ΔS = 41.0 9.8
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Buffer System 50 mM phosphate pH-7
Solvents water
Source of Concentration
Total concentration 50.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

A. Bom, M. Bradley, K. Cameron, J. K. Clark, J. van Egmond, H. Feilden, E. J. MacLean, A. W. Muir, R. Palin, D. C. Rees, M. Zhang, SupraBank 2025, A Novel Concept of Reversing Neuromuscular Block: Chemical Encapsulation of Rocuronium Bromide by a Cyclodextrin-Based Synthetic Host (dataset). https://doi.org/10.34804/supra.20211020406

Link: https://doi.org/10.34804/supra.20211020406
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. Bom, M. Bradley, K. Cameron, J. K. Clark, J. van Egmond, H. Feilden, E. J. MacLean, A. W. Muir, R. Palin, D. C. Rees, et al., Angew. Chem. Int. Ed. 2002, 41, 265.

Link: https://doi.org/10.1002/1521-3773(20020118)41:2%3C265::AID-ANIE265%3E3.0.CO;2-Q
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Rocuronium (1.9047619047619047e-06 M) and Sugammadex (0 — 3.8095238095238094e-06 M).