Interaction Scheme
Molecule
APP+
c = 50.0 µM
Host
CB7
c ≈ 0.0 — 83.33 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.60⋅106 | ± 3.00⋅105 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -36.62 | ± 0.29 | -8.75 | ± 0.07 |
| ΔH | = | -30.38 | ± 0.25 | -7.26 | ± 0.06 |
| -TΔS | = | -6.3 | ± 0.4 | -1.51 | ± 0.1 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 21.1 | ± 1.3 | 5.1 | ± 0.3 |
| 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 | = | 50.0 𝜇M cell | |
| cpartner | = | 500.0 𝜇M syringe | |
| Solvent System | Single Solvent |
| Solvent | water |
| Citation: |
S. Almendras, A. M. Zárate, L. Dinamarca-Villarroel, D. Guerra, D. Fuentealba, J. M. Eltit, M. E. Aliaga, A. Fierro, E. Perez, SupraBank 2024, Host–guest complexation of APP+ with cucurbit[7]uril. Theoretical and experimental studies on the supramolecular inhibition of its cytotoxicity on SERT (dataset). https://doi.org/10.34804/supra.20240828586 |
| Link: | https://doi.org/10.34804/supra.20240828586 |
| Export: | BibTex | RIS | EndNote |
| Citation: |
S. Almendras, A. M. Zárate, L. Dinamarca-Villarroel, D. Guerra, D. Fuentealba, J. M. Eltit, M. E. Aliaga, A. Fierro, E. G. Pérez, New J. Chem. 2022, 46, 15732–15739. |
| Link: | https://doi.org/10.1039/D2NJ01963A |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of APP+ (7.692307692307692e-06 M) and CB7 (0 — 1.5384615384615384e-05 M).
