Interaction

curated

Interaction Scheme

Molecule

1 adamantanamine
Amantadine

Host

Beta cd
β-CD

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 6910.0 M-1
Kd =
logKa = 3.84
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -21.92 -5.24
ΔH = -17.9 -4.28
-TΔS = -3.7 -0.88
J mol-1 K-1 cal mol-1 K-1
ΔS = 12.4 3.0
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Nano ITC
VCell = 170.0 𝜇L
VSyringe = 250.0 𝜇L
Molecule: cell
Partner: syringe
Ninjection = 20
Vinjection = 2.5 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM acetate pH-4.5
Solvents water 100.0 %
Additives Sodium acetate 7.0 mM
acetic acid 3.0 mM
Source of Concentration estimated
Total concentration 10.0 mM
pH 4.5
Please find here information about the dataset this interaction is part of.
Citation:

F. Schibilla, J. Voskuhl, N. A. Fokina, J. Dahl, P. R. Schreiner, B. J. Ravoo, SupraBank 2024, Host–Guest Complexes of Cyclodextrins and Nanodiamonds as a Strong Non‐Covalent Binding Motif for Self‐Assembled Nanomaterials (dataset). https://doi.org/10.34804/supra.2021092812

Link: https://doi.org/10.34804/supra.2021092812
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

F. Schibilla, J. Voskuhl, N. A. Fokina, J. E. P. Dahl, P. R. Schreiner, B. J. Ravoo, Chem. Eur. J. 2017, 23, 16059–16065.

Link: https://doi.org/10.1002/chem.201703392
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Amantadine (0.002894356005788712 M) and β-CD (0 — 0.005788712011577424 M).