Interaction

uncurated

Interaction Scheme

Molecule

Untitled
Lc12

c = 0.0 — 167.8 µM

Host

Cb8
CB8

c = 90.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7.67⋅106 ± 3.10⋅105 M-1
Kd =
logKa = 6.88 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -39.3 ± 0.1 -9.39 ± 0.02
ΔH = -39.11 ± 0.74 -9.35 ± 0.18
-TΔS = -0.19 -0.05
J mol-1 K-1 cal mol-1 K-1
ΔS = 0.6 0.2
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Nano ITC
VCell = 1000.0 𝜇L
VSyringe = 250.0 𝜇L
cmolecule = 1100.0 𝜇M    syringe
cpartner = 90.0 𝜇M    cell
Ninjection = 30
Vinjection = 6.0 𝜇L
Vinit = 6.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water
Source of Concentration
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

P. Zhang, C. Wang, P. Liu, X. Xiao, D. Ma, Z. Li, B. Yang, SupraBank 2024, Supramolecular Assemblies Constructed from Cucurbit[8]uril and N‐Alkyl Carboxymethylbenzotriazole through Host‐Guest Interactions (dataset). https://doi.org/10.34804/supra.20240821582

Link: https://doi.org/10.34804/supra.20240821582
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. Q. Zhang, C. C. Wang, P. P. Liu, X. Xiao, D. Ma, Z. T. Li, B. Yang, ChemistrySelect 2020, 5, 12477–12480.

Link: https://doi.org/10.1002/slct.202003469
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Lc12 (2.607561929595828e-06 M) and CB8 (0 — 5.215123859191656e-06 M).