Conjugated double bonds in lipid bilayers: a molecular dynamics simulation study.
Conjugated double bonds in lipid bilayers: a molecular dynamics simulation study.
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DOI：
10.1016/j.chemphyslip.2011.02.002
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发表时间：
2011-03
影响因子：
3.4
通讯作者：
Scott HL
中科院分区：
文献类型：
--
作者：
Zhao G;Subbaiah PV;Chiu SW;Jakobsson E;Scott HL
共轭亚油酸（CLA）是天然存在于乳制品中。共轭亚油酸的两种异构体，不同之处仅在于顺式和反式双键的位置，被发现有不同的和不同的生物效应。顺式9反式11（C9 T11）异构体被认为具有抗癌作用，而反式10顺式12（T10 C12）异构体被认为具有抗肥胖作用。由于膳食共轭亚油酸被纳入膜磷脂，我们已经使用分子动力学（MD）模拟研究的两个异构体的脂质双层结构的比较效果。具体而言，模拟磷脂酰胆碱脂质双层，其中的sn-2链包含一个的两个异构体的CLA进行。通过从头计算得到了双键扭转势的力场参数。从MD轨迹，我们计算和比较的两个脂质双层的结构特性，包括每分子的面积，密度分布，双层的厚度，尾链的倾斜角，顺序参数配置文件，径向分布函数（RDF）和侧向压力配置文件。两种共轭亚油酸异构体双层膜的主要区别在于C9 T11的序参量分布在sn-2链的中间，而T10 C12的序参量分布在sn-2链的末端附近有更深的倾斜，侧压力分布显示出两种异构体之间的差异。我们的模拟结果揭示了两种CLA异构体的双层之间的局部物理结构差异，这可能有助于通过与膜蛋白或胆固醇的差异相互作用产生不同的生物效应。
Conjugated linoleic acids (CLA) are found naturally in dairy products. Two isomers of CLA, that differ only in the location of cis and trans double bonds, are found to have distinct and different biological effects. The cis 9 trans 11 (C9T11) isomer is attributed to have the anti-carcinogenic effects, while the trans 10 cis 12 (T10C12) isomer is believed to be responsible for the anti-obesity effects. Since dietary CLA are incorporated into membrane phospholipids, we have used Molecular Dynamics (MD) simulations to investigate the comparative effects of the two isomers on lipid bilayer structure. Specifically, simulations of phosphatidylcholine lipid bilayers in which the sn-2 chains contained one of the two isomers of CLA were performed. Force field parameters for the torsional potential of double bonds were obtained from ab initio calculations. From the MD trajectories we calculated and compared structural properties of the two lipid bilayers, including areas per molecule, density profiles, thickness of bilayers, tilt angle of tail chains, order parameters profiles, radial distribution function (RDF) and lateral pressure profiles. The main differences found between bilayers of the two CLA isomers, are the order parameter profile for C9T11 has a dip in the middle of sn-2 chain while the profile for T10C12 has a deeper dip close to terminal of sn-2 chain, and the lateral pressure profiles show differences between the two isomers. Our simulation results reveal localized physical structural differences between bilayers of the two CLA isomers that may contribute to different biological effects through differential interactions with membrane proteins or cholesterol.
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影响因子：
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作者：
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通讯作者：
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发表时间：
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