Rosmarinic acid (RA) is a natural compound that is gaining wide popularity owing to its broad-spectrum biological activities. RA is known for its wide range of medicinal properties and therapeutic applications in a vast range of neurodegenerative disorders thus making it a vital natural compound. Human transferrin (hTf) is a clinically significant protein that plays a pivotal role in maintaining iron homeostasis. The importance of studies pertaining to hTf is attributable to the pivotal role of iron deposition in CNS in neurodegenerative disorders. The study was intended to have an insight into the interaction between RA and hTf employing multispectroscopic approach, molecular docking, and molecular dynamic simulation studies. Fluorescence quenching studies revealed that RA shows an excellent binding affinity to hTf with a binding constant () of 10⁷ M^-1 and is guided by static mode of quenching. Isothermal titration calorimetry (ITC) further validated the spontaneous nature of binding. The estimation of enthalpy change (∆H) and entropy change (∆S) suggested that the RA-hTf complex formation is driven by hydrogen bonding, thereby making this process seemingly specific. Further, Fourier transform infrared (FTIR) and circular dichroism (CD) spectra suggested that RA induces conformational and structural changes in hTf. Additionally, molecular dynamics (MD) studies were carried out to investigate the stability of the hTf and hTf–RA system and suggested that binding of RA induces structural alteration in hTf with free hTf being more stable. This study provides a rationale to use RA in drug development against neurodegenerative disorders by designing novel functional foods containing RA.

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评估迷迭香酸与人转铁蛋白的结合及其对蛋白质结构的影响：针对多酚酸诱导的神经退行性疾病保护


迷迭香酸（RA）是一种天然化合物，由于其广谱生物活性而受到广泛欢迎。 RA 以其广泛的药用特性和在多种神经退行性疾病中的治疗应用而闻名，因此使其成为一种重要的天然化合物。人转铁蛋白 (hTf) 是一种具有临床意义的蛋白质，在维持铁稳态方面发挥着关键作用。 hTf 研究的重要性归因于中枢神经系统铁沉积在神经退行性疾病中的关键作用。该研究旨在采用多光谱方法、分子对接和分子动力学模拟研究来深入了解 RA 和 hTf 之间的相互作用。荧光猝灭研究表明 RA 对 hTf 表现出优异的结合亲和力，结合常数为 ( ）为10 ⁷ M ^-1并由静态淬火模式引导。等温滴定量热法（ITC）进一步验证了结合的自发性质。焓变 (Δ H ) 和熵变 (Δ S ) 的估计表明 RA-hTf 复合物的形成是由氢键驱动的，从而使该过程看似特定。此外，傅里叶变换红外 (FTIR) 和圆二色性 (CD) 光谱表明 RA 诱导 hTf 的构象和结构变化。此外，还进行了分子动力学（MD）研究来研究 hTf 和 hTf-RA 系统的稳定性，并表明 RA 的结合会诱导 hTf 的结构改变，而游离 hTf 则更加稳定。 这项研究通过设计含有 RA 的新型功能性食品，为在治疗神经退行性疾病的药物开发中使用 RA 提供了理论依据。