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Peer-reviewedCC BY-NC-ND 4.0NPJ Science of Food

Design, fabrication and molecular dynamics simulations of luteolin pickering emulsion using phosphorylated and succinylated lactoferrin nanocomplex

  1. 1National R & D Center for edible Fungus Processing technology, Henan University, Kaifeng, China
  2. 2School of Food Science and Engineering, Yangzhou University, Yangzhou, China
  3. 3Yangzhou Engineering Research Center of Food Intelligent Packaging and Preservation Technology, Yangzhou University, Yangzhou, China

Abstract

Chemically modified protein-based nanocomplexes are widely used as food-grade carriers, but their molecular mechanisms remain unclear. This study developed Pickering emulsions (PEs) composed of phosphorylated (PLF) or succinylated (SLF) lactoferrin (LF) complexed with luteolin (LUT) via a pH-driven method, integrating experimental and computational approaches. SLF-LUT PEs showed superior physicochemical properties, including smaller droplet sizes, encapsulation efficiency up to 80% under neutral conditions, and enhanced storage stability at pH 8 over 30 days. SLF-LUT also significantly inhibited lipid oxidation, with reduced primary and secondary oxidation products. Multi-ligand docking and 100 ns molecular dynamics simulations revealed that LUT binds multiple flaxseed oil fatty acids within lactoferrin’s hydrophobic pocket, positioning it for radical scavenging at the oil-water interface. The LF-LUT complex remained stable in a lipid-rich environment, with key residues (LEU320, PRO251, SER252) critical for stabilization. Network pharmacology further linked these interactions to antioxidant pathways (KEAP1/NRF2, FoxO, AGE-RAGE). These findings highlight the potential of nanocomplex-based oil-in-water PEs for delivering hydrophobic bioactives in food and pharmaceutical applications.

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BibTeX
@article{guan2026design,
  title = {{Design, fabrication and molecular dynamics simulations of luteolin pickering emulsion using phosphorylated and succinylated lactoferrin nanocomplex}},
  author = {Tianzhu Guan and Ning Li and Yining Feng and Ya Gao and Wei Xue and Shengqi Rao and Changyang Ma and Wenyi Kang},
  journal = {NPJ Science of Food},
  year = {2026},
  month = jul,
  doi = {10.1038/s41538-026-00952-y},
  url = {https://doi.org/10.1038/s41538-026-00952-y},
  note = {CC BY-NC-ND 4.0},
}
RIS
TY  - JOUR
TI  - Design, fabrication and molecular dynamics simulations of luteolin pickering emulsion using phosphorylated and succinylated lactoferrin nanocomplex
AU  - Tianzhu Guan
AU  - Ning Li
AU  - Yining Feng
AU  - Ya Gao
AU  - Wei Xue
AU  - Shengqi Rao
AU  - Changyang Ma
AU  - Wenyi Kang
PY  - 2026
DA  - 2026/07/01
JO  - NPJ Science of Food
DO  - 10.1038/s41538-026-00952-y
UR  - https://doi.org/10.1038/s41538-026-00952-y
AB  - Chemically modified protein-based nanocomplexes are widely used as food-grade carriers, but their molecular mechanisms remain unclear. This study developed Pickering emulsions (PEs) composed of phosphorylated (PLF) or succinylated (SLF) lactoferrin (LF) complexed with luteolin (LUT) via a pH-driven method, integrating experimental and computational approaches. SLF-LUT PEs showed superior physicochemical properties, including smaller droplet sizes, encapsulation efficiency up to 80% under neutral conditions, and enhanced storage stability at pH 8 over 30 days. SLF-LUT also significantly inhibited lipid oxidation, with reduced primary and secondary oxidation products. Multi-ligand docking and 100 ns molecular dynamics simulations revealed that LUT binds multiple flaxseed oil fatty acids within lactoferrin’s hydrophobic pocket, positioning it for radical scavenging at the oil-water interface. The LF-LUT complex remained stable in a lipid-rich environment, with key residues (LEU320, PRO251, SER252) critical for stabilization. Network pharmacology further linked these interactions to antioxidant pathways (KEAP1/NRF2, FoxO, AGE-RAGE). These findings highlight the potential of nanocomplex-based oil-in-water PEs for delivering hydrophobic bioactives in food and pharmaceutical applications.
SN  - 2396-8370
ER  -