Interaction Scheme

Molecule

Untitled
4,9-Dihydroxydiamantane

c = 0.0 — 45.0 µM

Host

Cb8
CB8

c = 19.5 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.95⋅106 ± 1.90⋅106 M-1
Kd =
logKa = 6.6 ± 0.2
T 55.0 °C 328 K
Energy kJ mol-1 kcal mol-1
ΔG = -41.44 ± 1.43 -9.9 ± 0.34
ΔH = -44.4 ± 2.1 -10.61 ± 0.5
-TΔS = 2.9 ± 3.4 0.69 ± 0.81
J mol-1 K-1 cal mol-1 K-1
ΔS = -8.8 ± 10.4 -2.1 ± 2.5
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 2023, 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 4,9-Dihydroxydiamantane (5.063291139240506e-06 M) and CB8 (0 — 1.0126582278481012e-05 M).