Interaction Scheme

Molecule

Untitled
sodium 1-pentanesulfonate

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 = 5.88⋅106 ± 4.00⋅104 M-1
Kd =
logKa = 6.77 ± 0.0
T 25.0 °C 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -38.64 ± 0.02 -9.24 ± 0.0
ΔH = -36.4 ± 0.04 -8.7 ± 0.01
-TΔS = -2.05 -0.49
J mol-1 K-1 cal mol-1 K-1
ΔS = 6.9 1.6
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-pentanesulfonate (3.4013605442176872e-06 M) and P5A-CH2CH2NMe3 (0 — 6.8027210884353745e-06 M).