Interaction Scheme

Molecule

Taoh2
3,9-Dihydroxytriamantane

c = 0.0 — 40.0 µM

Host

Cb8
CB8

c = 21.5 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 9.27⋅106 ± 4.45⋅106 M-1
Kd =
logKa = 6.97 ± 0.2
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -39.77 ± 1.3 -9.51 ± 0.31
ΔH = -53.1 ± 2.1 -12.69 ± 0.5
-TΔS = 13.4 ± 3.4 3.2 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -44.9 ± 11.4 -10.7 ± 2.7
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal PEAQ-ITC
VCell = 200.0 𝜇L
VSyringe = 40.0 𝜇L
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

L. Grimm, SupraBank 2024, The Temperature-Dependence of Host-Guest Binding Thermodynamics: Experimental and Simulation Studies (dataset). https://doi.org/10.34804/supra.20220330425

Link: https://doi.org/10.34804/supra.20220330425
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. M. Grimm, J. Setiadi, B. Tkachenko, P. R. Schreiner, M. K. Gilson, F. Biedermann, Chem. Sci. 2023, DOI 10.1039/d3sc01975f.

Link: https://doi.org/10.1039/D3SC01975F
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Binding Isotherm Simulations


The plot depicts the binding isotherm simulation of a 1:1 interaction of 3,9-Dihydroxytriamantane (2.157497303128371e-06 M) and CB8 (0 — 4.314994606256742e-06 M).