Interaction

curated

Interaction Scheme

Molecule

Untitled
Sesamol

Host

Cb8
CB8

c = 20.0 — 100.0 µM

Cofactor

Untitled
MBBI

c = 20.0 — 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4200.0 ± 300.0 M-1
Kd =
logKa = 3.62 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -20.68 ± 0.18 -4.94 ± 0.04
ΔH = -51.9 ± 3.8 -12.4 ± 0.91
-TΔS = 31.4 ± 3.8 7.5 ± 0.91
J mol-1 K-1 cal mol-1 K-1
ΔS = -105.3 ± 12.7 -25.2 ± 3.0
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Molecule: syringe
Partner: cell
Cofactor: cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Source of Concentration
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

O. A. Scherman, F. Biedermann, C. W. Bielawski, A. R. Urbach, U. Rauwald, M. Cziferszky, K. A. Williams, L. D. Gann, B. Y. Guo, SupraBank 2024, Benzobis(imidazolium)-Cucurbit[8]uril Complexes for Binding and Sensing Aromatic Compounds in Aqueous Solution (dataset). https://doi.org/10.34804/supra.20210928380

Link: https://doi.org/10.34804/supra.20210928380
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Biedermann, U. Rauwald, M. Cziferszky, K. A. Williams, L. D. Gann, B. Y. Guo, A. R. Urbach, C. W. Bielawski, O. A. Scherman, Chem. Eur. J. 2010, 16, 13716–13722.

Link: https://doi.org/10.1002/chem.201002274
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Sesamol (0.004761904761904762 M) and CB8 (0 — 0.009523809523809525 M).