Unveiling the thermodynamic interaction profiles of whey protein and vitamin D3: Findings from multi-spectroscopic measurements and computational algorithms

The interaction between β-lactoglobulin (β-Lg) and vitamin D3 has gained significant research interest due to its potential applications in food science and nutraceuticals. The study examines the thermodynamic properties, binding mode, and impact on β-Lg ‘s conformation using various spectroscopic m...

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Vydáno v:International dairy journal Ročník 170; s. 106378
Hlavní autoři: Shiranee, Vahid Amiri, Shareghi, Behzad, Farhadian, Sadegh, Gholizadeh, Mohammad, Assaran-Darban, Reza, Evini, Mina
Médium: Journal Article
Jazyk:angličtina
Vydáno: Elsevier Ltd 01.11.2025
Témata:
cholecalciferol
circular dichroism spectroscopy
dietary supplements
fluorescence
heat tolerance
hydrogen
molecular dynamics
nutritive value
thermodynamics
ultraviolet-visible spectroscopy
van der Waals forces
whey protein
ISSN:0958-6946
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Shrnutí:The interaction between β-lactoglobulin (β-Lg) and vitamin D3 has gained significant research interest due to its potential applications in food science and nutraceuticals. The study examines the thermodynamic properties, binding mode, and impact on β-Lg ‘s conformation using various spectroscopic methods and molecular dynamics simulation (MD). UV–Vis spectroscopy revealed Trp delocalization, while fluorescence and molecular docking validated the findings. The bimolecular quenching rate constant (Kq > 2×1010M−1S−1) indicated a static fluorescence quenching mechanism, with a spontaneous ground-state association driven by hydrogen bonding and van der Waals forces. Circular dichroism (CD) analysis showed a reduction in α-Helix content and an increase in β-Sheet structures, suggesting partial unfolding and rearrangement of the protein. Thermal midpoint (Tm) studies showed that the interaction increases protein stability and heat tolerance. The study suggests the potential application of vitamin D3 in fortifying food products to enhance their nutritional value and stability.
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ISSN:0958-6946
DOI:10.1016/j.idairyj.2025.106378