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首页> 外文期刊>Journal of Agricultural and Food Chemistry >Molecular Dynamics Study on the Biophysical Interactions of Seven Green Tea Catechins with Lipid Bilayers of Cell Membranes
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Molecular Dynamics Study on the Biophysical Interactions of Seven Green Tea Catechins with Lipid Bilayers of Cell Membranes

机译：七个绿茶儿茶素与细胞膜脂质双层的生物物理相互作用的分子动力学研究

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Molecular dynamics simulations were performed to study the interactions of bioactive catechins(flavonoids)commonly found in green tea with lipid bilayers,as a model for cell membranes.Previously,multiple experimental studies rationalized catechin's anticarcinogenic,antibacterial,and other beneficial effects in terms of physicochemical molecular interactions with the cell membranes.To contribute toward understanding the molecular role of catechins on the structure of cell membranes,we present simulation results for seven green tea catechins in lipid bilayer systems representative of HepG2 cancer cells.Our simulations show that the seven tea catechins evaluated have a strong affinity for the lipid bilayer via hydrogen bonding to the bilayer surface,with some of the smaller catechins able to penetrate underneath the surface.Epigallocatechin-gallate(EGCG)showed the strongest interaction with the lipid bilayer based on the number of hydrogen bonds formed with lipid headgroups.The simulations also provide insight into the functional characteristics of the catechins that distinguish them as effective compounds to potentially alter the lipid bilayer properties.The results on the hydrogen-bonding effects,described here for the first time,may contribute to a better understanding of proposed multiple molecular mechanisms of the action of catechins in microorganisms,cancer cells,and tissues.
机译：进行分子动力学模拟以研究绿茶中常见的具有生物活性的儿茶素（类黄酮）与脂质双层的相互作用，以此作为细胞膜的模型。此前，多项实验研究从物理化学角度对儿茶素的抗癌，抗菌和其他有益作用进行了合理化。与细胞膜的分子相互作用。为了有助于理解儿茶素在细胞膜结构上的分子作用，我们给出了代表HepG2癌细胞的脂质双层系统中的七个绿茶儿茶素的模拟结果。被评估的化合物通过与双层表面的氢键对脂质双层具有很强的亲和力，一些较小的儿茶素能够渗透到表面之下.Epigallocatechin-gallate（EGCG）显示出与脂质双层最强的相互作用（基于氢的数量）与脂质头基形成的键。模拟s还提供了对儿茶素功能特性的洞察力，从而将它们区分为可能改变脂质双层特性的有效化合物。本文首次描述的氢键作用结果可能有助于更好地理解所提议的多种儿茶素在微生物，癌细胞和组织中作用的分子机制。

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