Interaction

curated

Interaction Scheme

Molecule

Ibuprofen sodium
Ibuprofen sodium

c = 0.0 — 7346.94 µM

Host

Alpha cd
α-CD

c = 5000.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 635.4 M-1
Kd =
logKa = 2.8
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -16.0 -3.82
ΔH = -3.2 -0.76
-TΔS = -12.8 -3.06
J mol-1 K-1 cal mol-1 K-1
ΔS = 42.9 10.3
Comment
concentration of TRIS-HCl buffer is not known
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: Nanowatt Isothermal Titration Microcalorimeter Thermometric 2277 (Thermometric, Sweden)
VCell = 500.0 𝜇L
VSyringe = 500.0 𝜇L
cmolecule = 15000.0 𝜇M    syringe
cpartner = 5000.0 𝜇M    cell
Ninjection = 40
Vinjection = 12.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 0.05M Tris buffer pH 7
Solvents water
Source of Concentration
Total concentration 50.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

S. Xing, Q. Zhang, C. Zhang, Q. Zhao, H. Ai, D. Sun, SupraBank 2024, Isothermal Titration Calorimetry and Theoretical Studies on Host-guest Interaction of Ibuprofen with α-, β- and γ-Cyclodextrin (dataset). https://doi.org/10.34804/supra.20240816574

Link: https://doi.org/10.34804/supra.20240816574
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. Xing, Q. Zhang, C. Zhang, Q. Zhao, H. Ai, D. Sun, Journal of Solution Chemistry 2009, 38, 531–543.

Link: https://doi.org/DOI%2010.1007/s10953-009-9394-3

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Ibuprofen sodium (0.03147623544224111 M) and α-CD (0 — 0.06295247088448222 M).