Elucidation of the Synergistic Interaction Between Bilirubin and Casein Protein: An Integrated Spectroscopy and Computational Approach
Sudhanshu Sharma, Jyoti Vishwakarma, Jacek Czub, Subrahmanyam Sappati, Krishna Gavvala
TL;DR
This study explores how bilirubin interacts with casein protein using a combination of experiments and computational methods.
Contribution
The study reveals the synergistic interaction and structural dynamics between bilirubin and casein through integrated spectroscopy and computational analysis.
Findings
Bilirubin undergoes conformational changes when encapsulated in casein micelles.
Binding of bilirubin to casein is spontaneous and driven by entropy gains.
TDDFT calculations show red shifts in bilirubin's absorption spectra due to the protein environment.
Abstract
Herein, we unveil the interaction between bilirubin (BIL), a liver metabolite, and a milk protein, casein (CAS), through an integrated experimental–computational approach. Encapsulation of BIL within CAS protein micelles was characterized by using UV–vis absorption, steady-state fluorescence, and circular dichroism (CD) spectroscopy. CD analysis revealed conformational modulation of BIL upon encapsulation, accompanied by Förster resonance energy transfer (FRET) from CAS’s tryptophans to BIL. 1H NMR measurements determined specific binding interactions of BIL functional groups involved in micellar interactions, correlating photophysical and electronic properties. The binding affinity of BIL in CAS micelles was found to be on the order of 104 M–1 with a spontaneous binding process (−24.56 kJ/mol) driven by entropy gains (467.17 J/mol). TDDFT calculations unveiled red shifts in BIL’s…
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Taxonomy
TopicsProtein Interaction Studies and Fluorescence Analysis · Neonatal Health and Biochemistry · Porphyrin Metabolism and Disorders