Interaction Scheme
Molecule
4,9-Dihydroxydiamantane
c = 0.0 — 90.0 µM
Host
CB7
c = 42.5 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.83⋅107 | ± 8.68⋅106 | M-1 |
| Kd = | 55 | ± 26 | nM |
| logKa = | |||
| T | 45.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -44.24 | ± 1.36 | -10.57 | ± 0.33 |
| ΔH | = | -60.7 | ± 2.1 | -14.51 | ± 0.5 |
| -TΔS | = | 16.3 | ± 3.4 | 3.9 | ± 0.81 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -51.2 | ± 10.7 | -12.2 | ± 2.6 |
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 2025, 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 |
| Export: | Bibtex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 4,9-Dihydroxydiamantane (1.092896174863388e-06 M) and CB7 (0 — 2.185792349726776e-06 M).
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