Interaction

curated

Interaction Scheme

Molecule

Untitled
sodium 1-propanesulfonate

c = 0.0 — 83.33 µM

Host

P5a ch2ch2nme3 for png
P5A-CH2CH2NMe3

c = 40.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 7220.0 ± 20.0 M-1
Kd =
logKa = 3.86 ± 0.0
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -22.02 ± 0.01 -5.26 ± 0.0
ΔH = -18.49 ± 0.04 -4.42 ± 0.01
-TΔS = -3.43 -0.82
J mol-1 K-1 cal mol-1 K-1
ΔS = 11.5 2.7
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 = 1400.0 𝜇L
VSyringe = 350.0 𝜇L
cmolecule = 500.0 𝜇M    syringe
cpartner = 40.0 𝜇M    cell
Ninjection = 28
Vinjection = 10.0 𝜇L
Vinit = 10.0 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:

L. García-Río, N. Basílio, B. Gómez-González, J. C. Mejuto, J. Simal-Gandara, SupraBank 2024, Molecular Recognition by Pillar[5]arenes: Evidence for Simultaneous Electrostatic and Hydrophobic Interactions (dataset). https://doi.org/10.34804/supra.20240814565

Link: https://doi.org/10.34804/supra.20240814565
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

B. Gómez-González, L. García-Río, N. Basílio, J. C. Mejuto, J. Simal-Gandara, Pharmaceutics 2021, 14, 60.

Link: https://doi.org/10.3390/pharmaceutics14010060
Export: BibTex | RIS | EndNote

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of sodium 1-propanesulfonate (0.002770083102493075 M) and P5A-CH2CH2NMe3 (0 — 0.00554016620498615 M).