Interaction

curated

Interaction Scheme

Molecule

Oxycodone
oxycodone

c = 0.0 — 28949.42 µM

Host

Heptakis o %282 hydroxypropyl%29 beta cyclodextrin
heptakis-O-(2-hydroxypropyl)-β Cyclodextrin

c = 10000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 48.5 ± 2.0 M-1
Kd =
logKa = 1.69 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -9.62 ± 0.1 -2.3 ± 0.02
ΔH = -3.18 ± 0.04 -0.76 ± 0.01
-TΔS = -6.44 ± 0.13 -1.54 ± 0.03
J mol-1 K-1 cal mol-1 K-1
ΔS = 21.6 ± 0.4 5.2 ± 0.1
Comment
paper mistakes cal/mol for kcal/mol. N value provided by ITC fitting likely unreliable.
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: MicroCal VP-ITC
VCell = 1430.0 𝜇L
VSyringe = 299.0 𝜇L
cmolecule = 257400.0 𝜇M    syringe
cpartner = 10000.0 𝜇M    cell
Ninjection = 58
Vinjection = 5.0 𝜇L
Vinit = 5.0 𝜇L
Detailed information about the solvation.
Solvent System Single Solvent
Solvent water
Please find here information about the dataset this interaction is part of.
Citation:

K. S. Shalaby, M. I. Ismail, A. Lamprecht, SupraBank 2024, Cyclodextrin Complex Formation with Water-Soluble Drugs: Conclusions from Isothermal Titration Calorimetry and Molecular Modeling (dataset). https://doi.org/10.34804/supra.20240816573

Link: https://doi.org/10.34804/supra.20240816573
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

K. S. Shalaby, M. I. Ismail, A. Lamprecht, AAPS PharmSciTech 2021, 22, DOI 10.1208/s12249-021-02040-8.

Link: https://doi.org/10.1208/s12249-021-02040-8
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of oxycodone (0.41237113402061853 M) and heptakis-O-(2-hydroxypropyl)-β Cyclodextrin (0 — 0.8247422680412371 M).