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Updated: Jul 29, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Self-assembly and interaction mechanisms of edible dock protein and flavonoids regulated by the phenolic hydroxyl
Qian Zhou1, Xiao-Jie Wang1, Jing Li1
1Key Laboratory of Jianghuai Agricultural Product Fine Processing and Resource Utilization, Ministry of Agriculture and Rural Affairs, Anhui Engineering Laboratory for Agro-products Processing, Food Processing Research Institute, College of Tea & Food Science and Technology, Anhui Agricultural University, No 130 Changjiang West Road, Hefei 230036, People's Republic of China.
Abstract:
In this study, chrysin (Chr), baicalein (Bai), apigenin (Api) and galangin (Gal) were selected as the representative flavonoids with different position of phenolic hydroxyl groups, and edible dock protein (EDP) was used as a material to construct delivery system. Subsequently, the molecular interactions and functional properties of flavonoids-loaded EDP nanomicelles were investigated. Results exhibited that hydrogen bond, hydrophobic interaction and van der Waals force were the main driving forces for self-assembly of flavonoids and EDP molecules. Meanwhile, this self-assembly remarkably enhance the storage and digestion stability of flavonoid compounds. Among four flavonoids, the order of loading ability was: Api > Gal > Bai > Chr. Herein, Api had a largest loading capacity (6.74%) because of its active phenolic hydroxyl group in ring B. These results suggested that the position of phenolic hydroxyl groups in flavonoids is a key factor to regulate its self-assembly with protein molecules.
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