Interaction

uncurated

Interaction Scheme

Molecule

Untitled
Dopamine

c = 2000.0 µM

Host

Cb7
CB7

c ≈ 0.0 — 40.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 5.30⋅105 ± 4.00⋅104 M-1
Kd =
logKa = 5.72 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -32.67 ± 0.19 -7.81 ± 0.05
ΔH = -25.5 ± 0.4 -6.09 ± 0.1
-TΔS = -7.1 -1.7
J mol-1 K-1 cal mol-1 K-1
ΔS = 23.8 5.7
Comment
Solvent is not specified for ITC. In UV they claim they use 0.1M-PBS@pH=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 = 2000.0 𝜇M    cell
cpartner = 200.0 𝜇M    syringe
Ninjection = 28
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 4.0
Please find here information about the dataset this interaction is part of.
Citation:

K. I. Assaf, K. Bodoor, A. H. Suleiman, M. I. El-Barghouthi, O. M. Abuhasan, B. F. Kulaib, R. Ghanem, A. I. Ismail, SupraBank 2025, Cucurbit[7]uril and β-cyclodextrin as hosts for dopamine: complexation, affinity, and computational insights (dataset). https://doi.org/10.34804/supra.20250408596

Link: https://doi.org/10.34804/supra.20250408596
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

A. H. Suleiman, M. I. El-Barghouthi, K. Bodoor, K. I. Assaf, O. M. Abuhasan, B. F. Kulaib, R. Ghanem, A. I. Ismail, Journal of Biomolecular Structure and Dynamics 2024, 1–10.

Link: https://doi.org/10.1080/07391102.2024.2435625
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Dopamine (3.7735849056603776e-05 M) and CB7 (0 — 7.547169811320755e-05 M).