Multispectral analysis and molecular docking to predict the mechanism of molecular interactions of curcumin, zein and fucoidan complexes

Abstract

Zein-fucoidan (Fuc) nanocarriers are used to deliver curcumin (Cur). However, the structural effects of Fuc and Cur ligand molecules on zein are still understudied. Therefore, multi-spectral analysis and molecular docking methods were used in this study to investigate the interaction of Cur and Fuc on zein. The UV–visible, synchronous, and endogenous fluorescence showed that Cur and Fuc influence the microenvironment of the chromogenic amino acids in zein. The FT-IR confirmed the effect of Cur and Fuc molecules on secondary structure changes in zein. Raman spectroscopy further analyzed the hydrophobic interactions and hydrogen bonding between Cur and Fuc on zein. And the fluorescence quenching of zein by Cur or Fuc was a single static quenching. Additionally, molecular docking showed that Fuc was attached to the outside of zein, while Cur was on the contrary. The findings of this study provide a theoretical basis for the further application of Fuc-zein nanocarriers.