Liu Jiasi, Li Zhiyong, Gu Huiyue, Shen Songdong
School of Basic Medical Sciences, Soochow University, Suzhou 215101, China.
Suzhou Chien-Shiung Institute of Technology, Suzhou 215101, China.
Foods. 2025 Jun 23;14(13):2202. doi: 10.3390/foods14132202.
Large-scale blooms of severely impact coastal ecosystems and economic development. In addressing Ulva management, the development of high-value utilization approaches for this macroalga remains crucial. Compared to other marine algae, exhibits higher protein content with diverse amino acid profiles, and existing studies demonstrate that hydrolyzed proteins can yield biologically active peptides with functional potential. Conventional methods for producing bioactive peptides are often cost-intensive. Here, we employed in silico enzymatic hydrolysis to generate small peptides from protein. Through computer screening, molecular docking with the Keap1 protein, and molecular dynamics simulations, we identified a potential antioxidant peptide, DWS (Asp-Trp-Ser). Molecular docking and dynamics simulations revealed that DWS forms stable complexes with Keap1 by establishing hydrogen bonds and Pi bonds with conserved amino acid residues (Leu557, Gly558, Ile559, Val604, Val606, and Arg415). In vitro antioxidant assays demonstrated that DWS exhibits potent DPPH and ABTS radical scavenging activities as well as reducing power. Cellular experiments showed that DWS effectively alleviates LPS-induced oxidative stress and inflammation in RAW264.7 macrophages.
大规模的[藻类名称未给出]大量繁殖会严重影响沿海生态系统和经济发展。在解决石莼管理问题时，开发这种大型藻类的高价值利用方法仍然至关重要。与其他海洋藻类相比，[藻类名称未给出]蛋白质含量更高，氨基酸谱多样，现有研究表明，水解后的[藻类名称未给出]蛋白质可以产生具有功能潜力的生物活性肽。传统的生物活性肽生产方法通常成本高昂。在这里，我们采用计算机模拟酶解从[藻类名称未给出]蛋白质中生成小肽。通过计算机筛选、与Keap1蛋白的分子对接以及分子动力学模拟，我们鉴定出一种潜在的抗氧化肽DWS（天冬氨酸-色氨酸-丝氨酸）。分子对接和动力学模拟表明，DWS通过与保守氨基酸残基（亮氨酸557、甘氨酸558、异亮氨酸559、缬氨酸604、缬氨酸606和精氨酸415）建立氢键和π键，与Keap1形成稳定的复合物。体外抗氧化试验表明，DWS具有强大的DPPH和ABTS自由基清除活性以及还原能力。细胞实验表明，DWS能有效减轻脂多糖诱导的RAW264.7巨噬细胞的氧化应激和炎症。
