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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Understanding structure-based dynamic interactions of antihypertensive peptides extracted from food sources
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Understanding structure-based dynamic interactions of antihypertensive peptides extracted from food sources

机译：了解从食物来源提取的抗高血压肽的基于结构的动态相互作用

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Functional foods are emerging as essential healthy nutritional component due to their abundant wellbeing benefits. Especially the food-derived peptides are considered as key components for playing their biologically active roles. One such robust therapeutics that already exploited with food peptides that help treating high blood pressure via targeting Angiotensin-Converting Enzyme (ACE). This in silico study demonstrated the inhibitory potential of antihypertensive peptides derived from food sources. This study involves an intensive structure-based analysis of enzyme-peptide interactions using Molecular Dynamics (MD) simulations. Interestingly, this study will help us to get deeper understanding on how food peptides achieve successful inhibition of ACE. In this study, the peptide-enzyme complexes revealed two binding pockets, A and B, on either side of the active site Zn atom. Pocket B has a smaller binding site volume than pocket A, comprised of beta-sheets and the active site opening cleft. The interface of the binding sites showed that the enzyme structure was negative to neutral charge, and the peptide structure was positive to neutral charge. The dynamics of complex structures of seven highly potential peptides were performed for 20 ns each at 300 K. Comparative analysis of RMSD, RMSF and binding energies show the enzyme-peptide complexes and the overall stability of apo-enzyme. Importantly, two peptides AFKAWAVAR and IWHHTF showed the highest variation in their RMSD as compared to the apo-enzyme. This study will further be useful for the assessment of the characteristics to predict novel inhibitory peptides that can be generated from food proteins. Communicated by Ramaswamy H. Sarma
机译：功能性食品因其丰富的健康益处而成为重要的健康营养成分。尤其是食物源性肽被认为是发挥其生物活性的关键成分。其中一种强大的治疗方法已经被开发用于通过靶向血管紧张素转换酶（ACE）帮助治疗高血压的食物肽。这项电子研究证明了来自食物来源的抗高血压肽的抑制潜力。这项研究涉及使用分子动力学（MD）模拟对酶-肽相互作用进行密集的基于结构的分析。有趣的是，这项研究将有助于我们深入了解食物肽如何成功抑制ACE。在这项研究中，肽酶复合物在活性位点锌原子的两侧显示出两个结合囊，A和B。袋B的结合位点体积比袋a小，由β片和活性位点开口裂缝组成。结合位点的界面显示，酶结构为负电荷对中性电荷，肽结构为正电荷对中性电荷。在300K条件下，分别对七种高潜力肽的复合物结构进行了20ns的动力学研究。RMSD、RMSF和结合能的对比分析显示了酶-肽复合物和载脂蛋白酶的整体稳定性。重要的是，与apo酶相比，两种肽AFKAWAVAR和IWHHTF的RMSD差异最大。这项研究将进一步有助于评估从食物蛋白质中产生的新抑制肽的特性。由Ramaswamy H.Sarma传达

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