A joint experimental and theoretical investigation of the binding mechanism between zein and folic acid in an ethanol–water solution

Abstract

ABSTRACTThe aim of the present study was to determine the binding mechanisms between zein and folic acid in an ethanol – water solution. Fluorescence spectroscopy demonstrated that folic acid quenched the fluorescence intensity of zein by both dynamic and static fluorescence quenching mechanisms, with static quenching playing a prominent role. The binding constants (Ka) of the zein-folic acid complex at 292, 302, and 312 K were evaluated to be 5.97 × 105, 3.00 × 105 and 1.54 × 105 L/mol, respectively. The process of folic acid binding zein was driven by ∆H0 = –51.24 kJ/mol, ∆S0 = –64.90 J/mol•K. Van der Waals forces and hydrogen bonding primarily governed the formation of the zein-folic acid complex. Confirmation of the complex formation was obtained via UV-visible absorption spectroscopy, Fourier transform infrared spectroscopy, and circular dichroism spectroscopy, which also revealed alterations in the secondary structure of zein upon binding to folic acid. Measurements of particle size and zeta potential demonstrated an enhancement in the stability of the complex system. Scanning electron microscopy and transmission electron microscopy showed the complex to possess a spherical morphology, with significant changes in the zein’s morphology following its binding to folic acid. Additionally, zein increased the photostability of folic acid against UV light radiation. Molecular docking and molecular dynamics simulations were used to investigate the binding mechanisms involved further, and the results effectively elucidated the observed experimental phenomena. This research establishes a significant theoretical foundation for the utilization of zein as a system for delivering and safeguarding folic acid.

Keywords

• Zein
• folic acid
• multi-spectroscopy
• molecular docking
• molecular dynamics simulation
• binding mechanism