Abstract:
:Protein-phenolic compound interactions are commonly investigated with inappropriate linear equations for the analysis of binding strength and stoichiometry. This work utilises more appropriate protocols for the investigation of molecular interactions between vanillic acid and β-lactoglobulin at pH 2.4, where the protein predominately exists as a monomer. Non-linear binding and Job plot analysis were conducted on fluorescence data to effectively determine the interaction's dissociation constant (KD, 2.93 × 10-5 M) and stoichiometry (1:1). Furthermore, spectroscopic techniques revealed statistically significant alterations to the conformational characteristics of β-lactoglobulin upon complexation. Molecular dynamics (MD) simulations support a 1:1 interaction stoichiometry and reveal that the stabilisation of vanillic acid was dynamic in nature but mainly supported by four π-alkyl interactions and one hydrogen bond, located within the β-barrel of the monomer. Water molecules, which are generally not accounted for in MD simulation analysis, were shown to be an important factor in the ligand stabilization via bridging interactions.
journal_name
Food Chemjournal_title
Food chemistryauthors
Abdollahi K,Condict L,Hung A,Kasapis Sdoi
10.1016/j.foodchem.2021.130059keywords:
["Bridging interactions","Molecular dynamics","Vanillic acid","pH 2.4","β-lactoglobulin"]subject
Has Abstractpub_date
2021-10-30 00:00:00pages
130059eissn
0308-8146issn
1873-7072pii
S0308-8146(21)01065-7journal_volume
360pub_type
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