Interaction

uncurated

Interaction Scheme

Molecule

3oh2nap cdx
3-Hydroxy-2-naphthoic acid

c ≈ 0.0 — 39.5 µM

Host

Teetoa png
TEEtOA

c = 100.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1973.0 ± 139.1 M-1
Kd =
logKa = 3.3 ± 0.03
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -18.81 ± 0.18 -4.5 ± 0.04
ΔH = -57.13 ± 0.73 -13.65 ± 0.17
-TΔS = 38.32 ± 0.56 9.16 ± 0.13
J mol-1 K-1 cal mol-1 K-1
ΔS = -128.5 ± 1.9 -30.7 ± 0.4
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 = 20000.0 𝜇M    syringe
cpartner = 100.0 𝜇M    cell
Ninjection = 28
Vinit = 2.0 𝜇L
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-11.5
Solvents water
Additives Disodium phosph... 7.2 mM
Trisodium phosp... 2.7 mM
Source of Concentration
Total concentration 10.0 mM
pH 11.5
Please find here information about the dataset this interaction is part of.
Citation:

B. C. Gibb, H. Ashbaugh, P. Suating, N. Ernst, B. Alagbe, H. Skinner, J. Mague, SupraBank 2024, On the Nature of Guest Complexation in Water: Triggered Wetting–Water-Mediated Binding (dataset). https://doi.org/10.34804/supra.20220422427

Link: https://doi.org/10.34804/supra.20220422427
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. Suating, N. E. Ernst, B. D. Alagbe, H. A. Skinner, J. T. Mague, H. S. Ashbaugh, B. C. Gibb, J. Phys. Chem. B 2022, DOI 10.1021/acs.jpcb.2c00628.

Link: https://doi.org/10.1021/acs.jpcb.2c00628
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of 3-Hydroxy-2-naphthoic acid (0.01013684744044602 M) and TEEtOA (0 — 0.02027369488089204 M).