Interaction Scheme
Molecule
Diquat
Host
stCx4 sodium salt
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 4.57⋅104 | ± 1300.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -26.6 | ± 0.07 | -6.36 | ± 0.02 |
| ΔH | = | -32.26 | ± 0.03 | -7.71 | ± 0.01 |
| -TΔS | = | 5.65 | ± 0.04 | 1.35 | ± 0.01 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -19.0 | ± 0.1 | -4.5 | ± 0.0 |
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: |
D. Guo, Y. Liu, K. Wang, H. Zhang, D. Li, X. Zheng, SupraBank 2025, Highly Effective Binding of Viologens by p-Sulfonatocalixarenes for the Treatment of Viologen Poisoning (dataset). https://doi.org/10.34804/supra.20210928219 |
| Link: | https://doi.org/10.34804/supra.20210928219 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
K. Wang, D.-S. Guo, H.-Q. Zhang, D. Li, X.-L. Zheng, Y. Liu, J. Med. Chem. 2009, 52, 6402–6412. |
| Link: | https://doi.org/10.1021/jm900811z |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of Diquat (0.000437636761487965 M) and stCx4 sodium salt (0 — 0.00087527352297593 M).
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