Integrated multispectroscopic analysis and molecular docking analyses of the structure-affinity relationship and mechanism of the interaction of flavonoids with zein

Zein is a desired carrier to construct a delivery system for flavonoids. However, studies examining the binding of flavonoids with zein are still inadequate. Therefore, the structure-affinity relationship and mechanism underlying the interaction between flavonoids and zein were investigated using multiple spectroscopy techniques and molecular docking. The UV–vis spectra revealed ground-state complex formation. The fluorescence quenching spectra suggested that flavonoids effectively quenched the intrinsic fluorescence of zein mainly through static quenching. The structure-affinity relationship revealed the key structural elements and preferred substituents at specific sites of flavonoids related to binding affinity with zein. The synchronous, ANS-binding fluorescence and FT–IR spectra confirmed that flavonoids induced a conformational change in zein secondary structure . Additionally, molecular docking further provided a favorable binding conformation and underlined the important role of hydrophobic interactions and hydrogen bonds in their interactions. These findings suggest that different flavonoid structures significantly influence binding behaviors with zein.