Interaction

curated

Interaction Scheme

Molecule

Untitled
LAC

c = 0.0 — 1800.0 µM

Host

Cb7
CB7

c = 10.0 µM

Indicator

Ao hcl
AO HCl

c = 1.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1.53⋅106 ± 5.80⋅105 M-1
Kd =
logKa = 6.18 ± 0.17
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -35.3 ± 0.99 -8.44 ± 0.24
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Fluorescence
𝛌ex = 470.0 nm
𝛌em = 510.0 nm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

K. I. Assaf, L. Alrawashdeh, B. Kulaib, M. El-Barghouthi, K. Bodoor, O. Abuhasan, A. A. Abdoh, SupraBank 2024, Cucurbit[7]uril complexes with gabapentin: Effect on lactamization (dataset). https://doi.org/10.34804/supra.20240808562

Link: https://doi.org/10.34804/supra.20240808562
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. Alrawashdeh, B. F. Kulaib, K. I. Assaf, M. I. El-Barghouthi, K. Bodoor, O. M. Abuhasan, A. A. Abdoh, Journal of Molecular Liquids 2023, 380, 121716.

Link: https://doi.org/10.1016/j.molliq.2023.121716%20
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of LAC (1.30718954248366e-05 M) and CB7 (0 — 2.61437908496732e-05 M).