Interaction

uncurated

Interaction Scheme

Molecule

Untitled
GEMCITABINE HYDROCHLORIDE

c = 0.0 — 4971.61 µM

Host

Cb7
CB7

c = 500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.20⋅104 ± 2.40⋅104 M-1
Kd =
logKa = 4.62 ± 0.28
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -26.39 ± 1.61 -6.31 ± 0.38
ΔH = -24.3 ± 0.8 -5.81 ± 0.19
-TΔS = -2.1 ± 1.3 -0.5 ± 0.31
J mol-1 K-1 cal mol-1 K-1
ΔS = 7.0 ± 4.4 1.7 ± 1.0
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: VP-ITC, Microcal, USA
VCell = 1.4275 𝜇L
VSyringe = 287.37 𝜇L
cmolecule = 5000.0 𝜇M    syringe
cpartner = 500.0 𝜇M    cell
Ninjection = 50
Vinjection = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Complex Mixture
Solvents hydrochloric acid 100.0 %
Total concentration 20.0 mM
pH 1.7
Please find here information about the dataset this interaction is part of.
Citation:

A. Buczkowski, B. Palecz, G. Schroeder, SupraBank 2024, Stoichiometry and thermodynamics of gemcitabine and cucurbituril Q7 supramolecular complexes in high acidic aqueous solution (dataset). https://doi.org/10.34804/supra.20240327536

Link: https://doi.org/10.34804/supra.20240327536
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. Buczkowski, B. Palecz, G. Schroeder, Journal of Molecular Structure 2019, 1178, 554–563.

Link: https://doi.org/10.1016/j.molstruc.2018.10.077
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of GEMCITABINE HYDROCHLORIDE (0.0004761904761904762 M) and CB7 (0 — 0.0009523809523809524 M).