Interaction Scheme
Molecule
UA
c = 140.3 µM
Host
m-HiCage
c = 0.0 — 332.33 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 5.86⋅104 | ± 3000.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -27.22 | ± 0.13 | -6.51 | ± 0.03 |
| ΔH | = | -12.68 | ± 0.17 | -3.03 | ± 0.04 |
| -TΔS | = | -14.52 | -3.47 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 48.7 | 11.6 | ||
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 | |
| cmolecule | = | 140.3 𝜇M cell | |
| cpartner | = | 1994.0 𝜇M syringe | |
| Ninjection | = | 19 | |
| Vinjection | = | 4.0 𝜇L | |
| Vinit | = | 2.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
S. Zhuang, G. Wu, J. Sun, J. Zhang, J. Xing, Y. Wu, H. Wang, Z. Li, D. Zhang, SupraBank 2025, Water-soluble hexakis-imidazolium cages (dataset). https://doi.org/10.34804/supra.20250408599 |
| Link: | https://doi.org/10.34804/supra.20250408599 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
S.-Y. Zhuang, G. Wu, J.-D. Sun, J. Zhang, J. Xing, Y. Wu, H. Wang, Z.-T. Li, D.-W. Zhang, Org. Chem. Front. 2024, 11, 414–421. |
| Link: | https://doi.org/10.1039/d3qo01780j |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of UA (0.00034129692832764505 M) and m-HiCage (0 — 0.0006825938566552901 M).
Please sign in: customize the simulation by signing in to the SupraBank.
