This study explores the binding properties of two important constituents from Crocus sativus L (crocin and crocetin) with myosin, examining their influence on antioxidant capacity in myosin and a grilled meat model. And their impact on cytoprotective potential of myosin digestion products was also assessed in Caco-2 cells. Crocin and crocetin exhibited discernible binding affinity to myosin via static quenching, which induced conformational alterations that bolstered the antioxidant capacity of myosin, preventing peroxidation, which also corroborated in a grilled meat model. Crocin resulted in greater enhancement of antioxidant capacity and binding affinity, as confirmed by quantum chemical calculations. Molecular dynamics simulations revealed the stable binding of crocin to GLU:272, GLU:606, GLN:628, and PHE:417 residues of myosin. In addition, crocin substantially enhanced the protective efficacy of myosin digestion products against H₂O₂-induced damage in Caco-2 cells by upregulating superoxide dismutase and GSH-Px and simultaneously downregulating reactive oxygen species and malondialdehyde levels.

中文翻译：

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通过藏红花素和藏红花素的整合增强肌球蛋白的抗氧化能力和肌球蛋白消化产物的细胞保护潜力：通过量子化学计算和分子动力学进行综合分析


本研究探讨了番红花 L 中的两种重要成分（藏红花素和藏红花素）与肌球蛋白的结合特性，研究了它们对肌球蛋白和烤肉模型中抗氧化能力的影响。还在 Caco-2 细胞中评估了它们对肌球蛋白消化产物细胞保护潜力的影响。藏红花素和藏红花素通过静态猝灭表现出与肌球蛋白的明显结合亲和力，这诱导了构象改变，增强了肌球蛋白的抗氧化能力，防止过氧化，这在烤肉模型中也得到了证实。藏红花素导致抗氧化能力和结合亲和力的更大增强，量子化学计算证实了这一点。分子动力学模拟揭示了藏红花素与肌球蛋白的 GLU：272 、 GLU：606 、 GLN：628 和 PHE：417 残基的稳定结合。此外，藏红花素通过上调超氧化物歧化酶和 GSH-Px 并同时下调活性氧和丙二醛水平，显着增强了肌球蛋白消化产物对 H₂O₂ 诱导的 Caco-2 细胞损伤的保护功效。