Interaction

uncurated

Interaction Scheme

Molecule

Harmane
Harmane

c = 9.0 µM

Host

Cb7
CB7

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 2.21⋅105 ± 2.10⋅104 M-1
Kd =
logKa = 5.34 ± 0.04
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -30.51 ± 0.24 -7.29 ± 0.06
ΔH = -59.0 ± 2.1 -14.1 ± 0.5
-TΔS = 28.2 6.74
J mol-1 K-1 cal mol-1 K-1
ΔS = -94.6 -22.6
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
cmolecule = 9.0 𝜇M    cell
cpartner = 450.0 𝜇M    syringe
Detailed information about the solvation.
Solvent System Buffer System phosphate buffer
Source of Concentration estimated
pH 7.2
Please find here information about the dataset this interaction is part of.
Citation:

S. A. Ahmed, A. Chatterjee, B. Maity, D. Seth, SupraBank 2024, Supramolecular interaction of a cancer cell photosensitizer in the nanocavity of cucurbit[7]uril: A spectroscopic and calorimetric study (dataset). https://doi.org/10.34804/supra.20240327538

Link: https://doi.org/10.34804/supra.20240327538
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. A. Ahmed, A. Chatterjee, B. Maity, D. Seth, International Journal of Pharmaceutics 2015, 492, 103–108.

Link: https://doi.org/10.1016/j.ijpharm.2015.07.016
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Harmane (9.049773755656108e-05 M) and CB7 (0 — 0.00018099547511312217 M).