Mehmet Naz, Halil Şenol, Emine Şükran Okudan, Selin Sayın, Belma Konuklugil, Gülaçtı Topçu
This study investigated the fatty acid (FA) compositions and proteins’ molecular weight profiles (MWP) of eight macroalgae species collected from the Antalya and Çanakkale in Turkiye: three red (Liagora viscida, Laurencia obtusa, Palisada perforata), three brown (Stypopodium schimperi, Cladostephus spongiosus, Halopteris scoparia), and two green (Caulerpa scalpelliformis, Penicillus capitatus). The potential bioactivities of the FAs were evaluated by in silico studies, focusing on anti-cholinesterase, antioxidant, and cardioprotective effects. The predominant FA across all species was palmitic acid comprising over 50% of total FAs in most species. Docosahexaenoic acid (DHA) was abundant in seven of the eight species. Significant variations in MWPs were observed among species, with values ranging from <2532 to >67 000 Da. Brown algae generally exhibited higher MWP levels compared to red and green algae which showed distinctive profiles. In silico studies revealed that DHA exhibited the strongest binding affinity toward lipoxygenase acetylcholinesterase and butyrylcholinesterase enzymes with −8.829, −10.636, and −7.984 kcal mol−1 docking scores, respectively. DHA demonstrated significant interactions with key residues, forming hydrogen bonds critical for enzymatic inhibition and potential therapeutic effects. Molecular dynamics simulations confirmed the stability of DHA–protein complexes with low root mean square deviation and root mean square fluctuation values. This comprehensive analysis underscores the nutritional richness and potential bioactivity of macroalgae, particularly in terms of FA composition and protein profiles. The findings suggest that macroalgae, rich in DHA and other beneficial FAs, hold promise for pharmaceutical and nutraceutical applications, warranting further exploration into their therapeutic potential.
Practical Applications: This study explores the fatty acid compositions and protein MWPs of eight macroalgae from Turkey's coasts. The findings suggest potential applications in aquaculture feeds and functional foods. Notably, DHA stands out for its antioxidant, cardioprotective, and cholinesterase inhibitor properties, making these macroalgae promising sources for obtaining DHA. The research supports practical applications in developing nutritional supplements, pharmaceuticals, and aquaculture practices, harnessing the bioactive potential of these marine resources for human health and industry.
本研究调查了从土耳其安塔利亚和恰纳卡莱采集的八种大型藻类的脂肪酸(FA)组成和蛋白质分子量分布(MWP):三种红色(Liagora viscida、Laurencia obtusa、Palisada perforata)、三种棕色(Stypopodium schimperi、Cladostephus spongiosus、Halopteris scoparia)和两种绿色(Caulerpa scalpelliformis、Penicillus capitatus)。通过硅学研究评估了这些脂肪酸的潜在生物活性,重点是抗胆碱酯酶、抗氧化和心脏保护作用。所有物种中最主要的脂肪酸是棕榈酸,占大多数物种总脂肪酸的 50%以上。八个物种中有七个物种富含二十二碳六烯酸(DHA)。不同物种的 MWP 值差异显著,从 2532 Da 到 67 000 Da 不等。褐藻的 MWP 水平普遍较高,而红藻和绿藻的 MWP 水平则各不相同。硅学研究表明,DHA 与脂氧合酶乙酰胆碱酯酶和丁酰胆碱酯酶的结合亲和力最强,对接得分分别为-8.829、-10.636 和 -7.984 kcal mol-1。DHA 与关键残基发生了重要的相互作用,形成了对酶抑制和潜在治疗效果至关重要的氢键。分子动力学模拟证实了 DHA 蛋白复合物的稳定性,其均方根偏差和均方根波动值都很低。这项综合分析强调了大型藻类丰富的营养和潜在的生物活性,特别是在脂肪酸组成和蛋白质特征方面。研究结果表明,大型藻类富含 DHA 和其他有益的脂肪酸,有望用于制药和营养品,值得进一步探索其治疗潜力:本研究探讨了土耳其沿海地区八种大型藻类的脂肪酸组成和蛋白质MWPs。研究结果表明了其在水产养殖饲料和功能性食品中的潜在应用。值得注意的是,DHA 具有抗氧化、保护心脏和抑制胆碱酯酶的特性,因此这些大型藻类是获得 DHA 的理想来源。该研究支持在开发营养补充剂、药品和水产养殖实践中的实际应用,利用这些海洋资源的生物活性潜力为人类健康和工业服务。
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Insight into the dynamics of aroma molecules in bulk phases and at water–triglyceride interfaces is crucial for elucidating the aroma release mechanisms in complex dairy products such as butter. This study employs classical, all-atom molecular dynamics simulations with umbrella sampling to investigate the energetics and kinetics of key aroma-active compounds, including diacetyl,