Interaction

curated

Interaction Scheme

Molecule

Untitled
Fluconazole

Host

Scx4 na
sCx4 sodium salt

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 167.0 M-1
Kd =
logKa = 2.22
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -12.69 -3.03
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus 1H
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
Please find here information about the dataset this interaction is part of.
Citation:

P. A. S. Abranches, E. V. V. Varejão, C. M. da Silva, Â. de Fátima, T. F. F. Magalhães, D. L. da Silva, M. A. de Resende-Stoianoff, S. Reis, C. S. Nascimento, W. B. de Almeida, I. M. Figueiredo, S. A. Fernandes, SupraBank 2024, Complexes of fluconazole with sodium p-sulfonatocalix[n]arenes: characterization, solubility and antifungal activity (dataset). https://doi.org/10.34804/supra.20210928276

Link: https://doi.org/10.34804/supra.20210928276
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

P. A. S. Abranches, E. V. V. Varejão, C. M. da Silva, Â. de Fátima, T. F. F. Magalhães, D. L. da Silva, M. A. de Resende-Stoianoff, S. Reis, C. S. Nascimento, W. B. de Almeida, et al., RSC Adv. 2015, 5, 44317–44325.

Link: https://doi.org/10.1039/c5ra05423k
Export: BibTex | RIS | EndNote |

Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Fluconazole (0.11976047904191617 M) and sCx4 sodium salt (0 — 0.23952095808383234 M).