Interaction Scheme
Molecule
CHZ
c = 1000.0 µM
Host
CB8
c = 0.0 — 50.0 µM
Binding Properties
| 𝜈 | Molecule 2 : 1 Host | ||
| Ka = | 6.97⋅104 | M-2 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -27.65 | -6.61 | ||
| ΔH | = | -24.3 | -5.81 | ||
| -TΔS | = | -3.343 | -0.8 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 11.2 | 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: | Nano ITC | ||
| VCell | = | 1000.0 𝜇L | |
| VSyringe | = | 250.0 𝜇L | |
| Molecule: | cell | ||
| 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: |
Z. Wang, Q. Zhang, Z. Li, Q. Chen, SupraBank 2024, Host-guest interaction and properties of cucurbit[n]uril (n=7,8) with chlorzoxazone (dataset). https://doi.org/10.34804/supra.20240808561 |
| Link: | https://doi.org/10.34804/supra.20240808561 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Z. Wang, Q. Zhang, Z. Li, Q. Chen, Journal of Molecular Structure 2024, 1298, 137019. |
| Link: | https://doi.org/10.1016/j.molstruc.2023.137019 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of CHZ (0.00028690288337397793 M) and CB8 (0 — 0.0005738057667479559 M).
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