Interaction

uncurated

Interaction Scheme

Molecule

Indole
Indole

c = 0.0 — 663.0 µM

Host

Rotaxane
Rotaxane

c = 1.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.75⋅104 M-1
Kd =
logKa = 4.44
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -25.34 -6.06
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Fluorescence
𝛌ex = 360.0 nm
𝛌em = 514.0 nm
Detailed information about the solvation.
Solvent System Buffer System Human urine in 1X PBS (1:2)
Solvents water
Additives sodium chloride 137.0 mM
Disodium hydrog... 10.0 mM
potassium chloride 2.7 mM
Potassium dihyd... 1.8 mM
Source of Concentration real
Total concentration 151.5 mM
Please find here information about the dataset this interaction is part of.
Citation:

J. Krämer, SupraBank 2024, A supramolecular CB8-β-CD-rotaxane chemosensor for the optical detection of tryptophan in human serum and urine (dataset). https://doi.org/10.34804/supra.20220128415

Link: https://doi.org/10.34804/supra.20220128415
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

Link: https://suprabank.org/datasets/415

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Indole (0.0007262164124909223 M) and Rotaxane (0 — 0.0014524328249818446 M).