Interaction

curated

Interaction Scheme

Molecule

Ber
Berberine

c = 0.0 — 3.0 µM

Host

Wnbp
WNBP

c = 1.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 3.11⋅105 ± 3.70⋅104 M-1
Kd =
logKa = 5.49 ± 0.05
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -31.35 ± 0.3 -7.49 ± 0.07
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Isothermal Titration Calorimetry
Instrument: PEAQ-ITC (Malvern Micro Cal)
Molecule: syringe
Partner: cell
Detailed information about the solvation.
Solvent System Buffer System 10 mM phosphate pH-7.0
Solvents water 100.0 %
Additives Disodium hydrog... 5.8 mM
Sodium dihydro... 4.2 mM
Source of Concentration estimated
Total concentration 10.0 mM
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

M. Dong, W. Qi, G. Sun, K. Xu, Y. Ma, J. Lv, L. Zhao, Z. Zhang, C. Li, SupraBank 2024, Synthesis of a water-soluble naphthalene-based macrocycle and its host–guest properties (dataset). https://doi.org/10.34804/supra.20230818489

Link: https://doi.org/10.34804/supra.20230818489
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Please find here information about the scholarly article describing the results derived from that data.
Citation:

M. Dong, W. Qi, G. Sun, K. Xu, Y. Ma, J.-F. Lv, L. Zhao, Z.-Y. Zhang, C. Li, Org. Biomol. Chem. 2023, DOI 10.1039/d3ob00338h.

Link: https://doi.org/10.1039/d3ob00338h
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of Berberine (6.430868167202572e-05 M) and WNBP (0 — 0.00012861736334405144 M).