Nutritional composition, bioactive profile, and 5-LOX targeted functional potential of naturally grown jujube genotypes
摘要
Jujube (Ziziphus jujuba) is a promising fruit species with high nutritional and phytochemical value, yet its genetic diversity and functional properties remain underexplored. This study aimed to characterize 13 naturally grown jujube genotypes through detailed pomological and biochemical analyses and to evaluate the biofunctional potential of key flavonoids using molecular docking. Considerable variation was observed among genotypes in fruit weight, length, and width, reflecting broad morphological diversity. Vitamin C content ranged from 215.33 to 313.74 mg⸳100 g⁻1 FW, while total phenolic content reached up to 14.85 mg GAE⸳100 g⁻1 FW. These phytochemicals were strongly correlated with antioxidant activity, as evidenced by FRAP, a widely used indicator of antioxidant capacity. Organic acid profiling identified malic (2383.64 mg⸳100 g⁻1 FW) and citric acid (2051.11 mg⸳100 g⁻1 FW) as the predominant acids. Molecular docking simulations targeting the human 5-lipoxygenase (5-LOX) enzyme revealed that rutin exhibited the highest binding affinity (–8.6 kcal⸳mol⁻1), forming multiple stabilizing interactions with key catalytic residues such as ARG101 and GLU108. Catechin showed slightly lower affinity (–8.3 kcal⸳mol⁻1) and fewer favorable contacts. Based on the integrated results, genotypes with larger fruits (G5, G6, G13) were considered suitable for fresh consumption and market distribution, while those with superior bioactivity (G6, G9, G11) demonstrated potential for functional food or nutraceutical development. These findings contribute valuable insights for genotype-specific breeding and diversified utilization strategies.