Interaction Scheme
Molecule
Dibucaine hydrochloride
Host
sCx4 sodium salt
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 1.79⋅104 | ± 400.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -24.28 | ± 0.06 | -5.8 | ± 0.01 |
| ΔH | = | -31.51 | ± 0.15 | -7.53 | ± 0.04 |
| -TΔS | = | 7.26 | ± 0.22 | 1.74 | ± 0.05 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -24.4 | ± 0.7 | -5.8 | ± 0.2 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | syringe | ||
| Partner: | syringe | ||
Detailed information about the solvation.
| Solvent System | Buffer System | 100 mM phosphate pH-7.2 |
| Solvents | water | |
| Additives | Disodium hydrog... | 66.6 mM |
| Sodium dihydrog... | 33.4 mM | |
| Source of Concentration | estimated | |
| Total concentration | 100.0 mM | |
| pH | 7.2 |
Please find here information about the dataset this interaction is part of.
| Citation: |
Q. Li, D. Guo, H. Qian, Y. Liu, SupraBank 2024, Complexation of p-Sulfonatocalixarenes with Local Anaesthetics Guests: Binding Structures, Stabilities, and Thermodynamic Origins (dataset). https://doi.org/10.34804/supra.202109283 |
| Link: | https://doi.org/10.34804/supra.202109283 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Q. Li, D.-S. Guo, H. Qian, Y. Liu, Eur. J. Org. Chem. 2012, 2012, 3962–3971. |
| Link: | https://doi.org/10.1002/ejoc.201200515 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Dibucaine hydrochloride (0.0011173184357541898 M) and sCx4 sodium salt (0 — 0.0022346368715083797 M).
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