Interaction Scheme
Molecule
TMP
c = 100.0 µM
Host
CB7
c = 0.0 — 193.55 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 2.14⋅104 | M-1 | |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -24.72 | -5.91 | ||
| ΔH | = | -69.0 | -16.49 | ||
| -TΔS | = | 44.29 | 10.59 | ||
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -148.5 | -35.5 | ||
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Instrument: | Nano ITC | ||
| VCell | = | 1000.0 𝜇L | |
| VSyringe | = | 250.0 𝜇L | |
| cmolecule | = | 100.0 𝜇M cell | |
| cpartner | = | 1000.0 𝜇M syringe | |
| Ninjection | = | 30 | |
| Vinjection | = | 8.0 𝜇L | |
| Vinit | = | 8.0 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: |
Z. Tao, Q. Zhang, L. Zhang, L. Wang, X. Zhao, X. Wang, SupraBank 2024, The interaction between cucurbit[7]uril and trimethoprim and its effect on the properties of trimethoprim (dataset). https://doi.org/10.34804/supra.20240808563 |
| Link: | https://doi.org/10.34804/supra.20240808563 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
L. Zhang, L. Wang, X. Zhao, X. Wang, Z. Tao, Q. Zhang, Journal of Molecular Structure 2023, 1274, 134461. |
| Link: | https://doi.org/10.1016/j.molstruc.2022.134461 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of TMP (0.0009350163627863488 M) and CB7 (0 — 0.0018700327255726976 M).
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