Interaction Scheme
Molecule
GEMCITABINE HYDROCHLORIDE
c = 0.0 — 757.58 µM
Host
CB7
c = 500.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 4010.0 | ± 250.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -20.57 | ± 0.15 | -4.92 | ± 0.04 |
| ΔH | = | -41.8 | ± 1.6 | -9.99 | ± 0.38 |
| -TΔS | = | 21.2 | ± 1.7 | 5.07 | ± 0.41 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -71.1 | ± 5.7 | -17.0 | ± 1.4 |
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 | = | 5000.0 𝜇M syringe | |
| cpartner | = | 500.0 𝜇M cell | |
| Ninjection | = | 50 | |
| Vinjection | = | 5.0 𝜇L | |
| Vinit | = | 5.0 𝜇L | |
Detailed information about the solvation.
| Solvent System | Buffer System | 20 mM formate buffer pH 4.5 |
| Source of Concentration | ||
| pH | 4.5 |
Please find here information about the dataset this interaction is part of.
| Citation: |
A. Buczkowski, SupraBank 2024, Thermodynamic study of pH and sodium chloride impact on gemcitabine binding to cucurbit[7]uril in aqueous solutions (dataset). https://doi.org/10.34804/supra.20240821583 |
| Link: | https://doi.org/10.34804/supra.20240821583 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
A. Buczkowski, Journal of Molecular Liquids 2022, 345, 117857. |
| Link: | https://doi.org/10.1016/j.molliq.2021.117857 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of GEMCITABINE HYDROCHLORIDE (0.004987531172069825 M) and CB7 (0 — 0.00997506234413965 M).
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