Interaction Scheme
Molecule
sodium 1-butanesulfonate
c = 0.0 — 83.33 µM
Host
P5A-CH2CH2NMe3
c = 40.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.63⋅106 | ± 1.00⋅104 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -36.65 | ± 0.01 | -8.76 | ± 0.0 |
| ΔH | = | -27.6 | ± 0.04 | -6.6 | ± 0.01 |
| -TΔS | = | -8.87 | -2.12 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | 29.8 | 7.1 | ||
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 VP-ITC | ||
| VCell | = | 1400.0 𝜇L | |
| VSyringe | = | 350.0 𝜇L | |
| cmolecule | = | 500.0 𝜇M syringe | |
| cpartner | = | 40.0 𝜇M cell | |
| Ninjection | = | 28 | |
| Vinjection | = | 10.0 𝜇L | |
| Vinit | = | 10.0 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: |
L. García-Río, N. Basílio, B. Gómez-González, J. C. Mejuto, J. Simal-Gandara, SupraBank 2024, Molecular Recognition by Pillar[5]arenes: Evidence for Simultaneous Electrostatic and Hydrophobic Interactions (dataset). https://doi.org/10.34804/supra.20240814565 |
| Link: | https://doi.org/10.34804/supra.20240814565 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
B. Gómez-González, L. García-Río, N. Basílio, J. C. Mejuto, J. Simal-Gandara, Pharmaceutics 2021, 14, 60. |
| Link: | https://doi.org/10.3390/pharmaceutics14010060 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of sodium 1-butanesulfonate (7.604562737642585e-06 M) and P5A-CH2CH2NMe3 (0 — 1.520912547528517e-05 M).
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