Interaction

uncurated

Interaction Scheme

Molecule

Ferrocene
1-(hydroxymethyl)-ferrocene

c = 0.0 — 100.0 µM

Host

Cb7
CB7

c = 62.5 µM

Indicator

L phenylalanine
L-Phe

c = 1500.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 4.56⋅108 ± 2.18⋅108 M-1
Kd =
logKa = 8.66 ± 0.2
T 45.0 °C ≈ 318 K
Energy kJ mol-1 kcal mol-1
ΔG = -52.74 ± 1.38 -12.61 ± 0.33
ΔH = -93.3 ± 2.5 -22.3 ± 0.6
-TΔS = 40.6 ± 5.0 9.7 ± 1.2
J mol-1 K-1 cal mol-1 K-1
ΔS = -127.6 ± 15.7 -30.5 ± 3.8
Comment
Thermodynamic binding parameters were determined in a direct binding assay by ITC.
These are the specifications of the determination of the experimental results.
Detection Method: Competitive
Assay Type: Competitive Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal PEAQ-ITC
VCell = 200.0 𝜇L
VSyringe = 40.0 𝜇L
Molecule: syringe
Partner: cell
Indicator: cell
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
Export: BibTex | RIS | EndNote
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
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 1-(hydroxymethyl)-ferrocene (4.385964912280702e-08 M) and CB7 (0 — 8.771929824561404e-08 M).