Interaction

curated

Interaction Scheme

Molecule

Cyclobenzaprine
cyclobenzaprine

c = 4000.0 — 4000.0 µM

Host

Beta cd
β-CD

c = 4000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 8500.0 ± 400.0 M-1
Kd =
logKa = 3.93 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -22.43 ± 0.12 -5.36 ± 0.03
Comment
single point DOSY NMR measurement for Ka determination was used; guest was used as hydrochloride
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
δbound = 0.84 ppm
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

M. E. Di Pietro, M. Ferro, A. Mele, SupraBank 2025, Inclusion complexes of tricyclic drugs and β-cyclodextrin: Inherent chirality and dynamic behaviour (dataset). https://doi.org/10.34804/supra.20250909521

Link: https://doi.org/10.34804/supra.20250909521
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. E. Di Pietro, M. Ferro, A. Mele, International Journal of Pharmaceutics 2020, 588, 119775.

Link: https://doi.org/10.1016/j.ijpharm.2020.119775
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of cyclobenzaprine (0.002352941176470588 M) and β-CD (0 — 0.004705882352941176 M).