Interaction

curated

Interaction Scheme

Molecule

Untitled
GEMCITABINE HYDROCHLORIDE

c = 0.0 — 757.58 µM

Host

Cb7
CB7

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 450.0 ± 45.0 M-1
Kd =
logKa = 2.65 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -15.14 ± 0.25 -3.62 ± 0.06
ΔH = -26.5 ± 1.5 -6.33 ± 0.36
-TΔS = 11.3 ± 1.7 2.7 ± 0.41
J mol-1 K-1 cal mol-1 K-1
ΔS = -37.9 ± 5.7 -9.1 ± 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 - with 500 mM NaCl
Additives sodium chloride 500.0 mM
Source of Concentration
Total concentration 500.0 mM
pH 4.0
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
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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
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of GEMCITABINE HYDROCHLORIDE (0.044444444444444446 M) and CB7 (0 — 0.08888888888888889 M).