Interaction

uncurated

Interaction Scheme

Molecule

Palmatine
Palmatine

c = 0.0 — 236.46 µM

Host

Cb8
CB8

c = 100.0 µM

Cofactor

Palmatine
Palmatine

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.64⋅104 ± 296.0 M-1
Kd =
logKa = 4.42 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -25.24 ± 0.03 -6.03 ± 0.01
ΔH = -40.8 ± 0.22 -9.75 ± 0.05
-TΔS = 15.5 3.7
J mol-1 K-1 cal mol-1 K-1
ΔS = -52.0 -12.4
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Associative Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 1500.0 𝜇M    syringe
cpartner = 100.0 𝜇M    cell
Cofactor: cell
Ninjection = 27
Vinjection = 10.0 𝜇L
Vinit = 2.0 𝜇L
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

K. Yan, L. Wang, H. Zhou, Z. Hua, P. Xu, H. Xu, Y. Wang, B. Di, C. Hu, SupraBank 2024, Cucurbituril-mediated AIE: An unconventional indicator displacement assay for ketamine detection (dataset). https://doi.org/10.34804/supra.20240821584

Link: https://doi.org/10.34804/supra.20240821584
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

K. Yan, L. Wang, H. Zhou, Z. Hua, P. Xu, H. Xu, Y. Wang, B. Di, C. Hu, Dyes and Pigments 2022, 197, 109875.

Link: https://doi.org/10.1016/j.dyepig.2021.109875
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Palmatine (0.0007575757575757576 M) and CB8 (0 — 0.0015151515151515152 M).