为了研究鱼类烟酰胺腺嘌呤二核苷酸脱氢酶（Nicotinamide Adenine Dinucleotide Dehydrogenase，NADH Dehydrogenase）源活性肽抗运动疲劳的功效，该研究利用计算机模拟水解5种我国常见鱼类中的NADH Dehydrogenase蛋白亚基，将模拟水解得到的寡肽与乳酸脱氢酶（Lactate Dehydrogenase，LDH）、肌酸激酶（Creatine Kinase，CK）分别进行分子对接，确定与LDH和CK具有超高亲和力的寡肽（对接分数≤-160），并利用Pymol、Ligplot+软件分析寡肽与LDH和CK分子间相互作用机制。结果显示，5种鱼类的7种不同NADH Dehydrogenase蛋白亚基经计算机模拟水解和分子对接后共获得72个超高亲和力寡肽，其中，与LDH、CK均具有超高亲和力的寡肽共36种，对接分数最高且出现次数最多的寡肽是PTIW（-198.762、-204.400）。研究结果为提升鱼类蛋白质的高值化利用以及开发抗疲劳功能食品提供理论参考。

The anti-exercise-fatigue effect of active peptides derived from fish nicotinamide adenine dinucleotide Dehydrogenase (NADH) was investigated by simulating the hydrolysis of NADH Dehydrogenase protein subunits in five common fish species in China using computer simulations. The oligopeptides obtained through simulated hydrolysis were docked with lactate Dehydrogenase (LDH) and creatine kinase (CK) to identify the oligopeptides with ultra-high affinity for both enzymes (docking fraction ≤ -160), whereas Pymol and Ligplot+ software were used to display and analyze the mechanisms of interaction for molecular docking. The results showed that a total of 72 oligopeptides with ultra-high affinity were obtained from seven different NADH Dehydrogenase protein subunits of five fish species after computer-simulated hydrolysis and molecular docking. There were 36 oligopeptides with ultra-high affinity for LDH and CK, among which the oligopeptide with the highest docking score and the most frequent occurrence was PTIW (-198.762, -204.400). These results establish a theoretical foundation for improving the high-value utilization of fish protein and developing functional foods for anti-exercise-fatigue.

广东省科技创新战略专项（2022B1212010015）；广东省基础与应用基础研究基金项目（2020A1515110326）；广东省市场监督管理局科研攻关项目（2022CS01）；广东省教育厅创新强校项目（2022KTSCX120）