Interaction

uncurated

Interaction Scheme

Molecule

Mdap squared
MDAP

c = 0.0 — 5.0 µM

Host

Cb7
CB7

c = 2.2 µM

Indicator

Bc
Berberine chloride

c = 2.5 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.80⋅108 ± 2.28⋅108 M-1
Kd =
logKa = 8.68 ± 0.2
T 45.0 °C ≈ 318 K
Energy kJ mol-1 kcal mol-1
ΔG = -52.88 ± 1.37 -12.64 ± 0.33
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Fluorescence
𝛌ex = 421.0 nm
𝛌em = 542.0 nm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

L. Grimm, SupraBank 2023, The Temperature-Dependence of Host-Guest Binding Thermodynamics: Experimental and Simulation Studies (dataset). https://doi.org/10.34804/supra.20220330425

Link: https://doi.org/10.34804/supra.20220330425
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

L. M. Grimm, J. Setiadi, B. Tkachenko, P. R. Schreiner, M. K. Gilson, F. Biedermann, Chem. Sci. 2023, DOI 10.1039/d3sc01975f.

Link: https://doi.org/10.1039/D3SC01975F
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of MDAP (4.166666666666667e-08 M) and CB7 (0 — 8.333333333333334e-08 M).