Interaction

curated

Interaction Scheme

Molecule

Cholic acid
Cholic acid

c = 150.0 µM

Host

Cb8
CB8

c = 10.8 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.90⋅105 ± 2.90⋅104 M-1
Kd =
logKa = 5.28 ± 0.07
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -30.13 ± 0.38 -7.2 ± 0.09
ΔH = -46.2 ± 2.0 -11.04 ± 0.48
-TΔS = 16.0 ± 2.5 3.82 ± 0.6
J mol-1 K-1 cal mol-1 K-1
ΔS = -53.7 ± 8.4 -12.8 ± 2.0
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: syringe
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, F. Biedermann, K. I. Assaf, A. I. Lazar, A. Hennig, K. R. Mustafina, SupraBank 2024, Nanomolar Binding of Steroids to Cucurbit[n]urils: Selectivity and Applications (dataset). https://doi.org/10.34804/supra.20210928373

Link: https://doi.org/10.34804/supra.20210928373
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. I. Lazar, F. Biedermann, K. R. Mustafina, K. I. Assaf, A. Hennig, W. M. Nau, J. Am. Chem. Soc. 2016, 138, 13022–13029.

Link: https://doi.org/10.1021/jacs.6b07655
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Cholic acid (0.00010526315789473685 M) and CB8 (0 — 0.0002105263157894737 M).