姜黄素与不同类型脂质双层的相互作用的分子动力学模拟,The Journal of Physical Chemistry B

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姜黄素与不同类型脂质双层的相互作用的分子动力学模拟
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-02-20 00:00:00 , DOI: 10.1021/acs.jpcb.7b10566
Yuan Lyu ₁ , Ning Xiang ₁ , Jagannath Mondal ₂ , Xiao Zhu ₃ , Ganesan Narsimhan ₁

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姜黄素（CUR）是一种天然食品成分，具有靶向微生物细胞膜的已知能力。在这项研究中，CUR与不同类型的模型脂质双层（POPE，POPG，POPC，DOPC和DPPE），模型脂质双层（POPE / POPG）的混合物以及生物膜模拟物（大肠杆菌）的相互作用和酵母）通过全原子显式溶剂分子动力学（MD）模拟进行了研究。CUR易于以液晶状态插入不同类型的模型脂质双层系统中，停留在脂质头和脂质尾部界面附近的脂质尾部区域中。如倾斜角分布所示，对于CUR，发现平行于膜表面的方向比垂直方向更可能。随着系统中POPE分数的增加，这种取向偏好的重要性降低了，这可能是由于POPE双层中垂直取向的更好的水溶剂化所致。在大肠杆菌中在酵母双层中，倾斜角分布与POPE / POPG混合双层中的倾斜角分布相似，前者中CUR附近的水合数更高。插入CUR导致膜变薄。这些模拟的结果提供了对CUR对不同类型微生物的膜破坏活性可能存在差异的见解。

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Characterization of Interactions between Curcumin and Different Types of Lipid Bilayers by Molecular Dynamics Simulation

Curcumin (CUR) is a natural food ingredient with known ability to target microbial cell membrane. In this study, the interactions of CUR with different types of model lipid bilayers (POPE, POPG, POPC, DOPC, and DPPE), mixtures of model lipid bilayers (POPE/POPG), and biological membrane mimics (Escherichia coli and yeast) were investigated by all-atom explicit solvent molecular dynamics (MD) simulation. CUR readily inserts into different types of model lipid bilayer systems in the liquid crystalline state, staying in the lipid tails region near the interface of lipid head and lipid tail. Parallel orientation to the membrane surface is found to be more probable than perpendicular for CUR, as indicated by the tilt angle distribution. This orientation preference is less significant as the fraction of POPE is increased in the system, likely due to the better water solvation of perpendicular orientation in the POPE bilayer. In E. coli and yeast bilayers, tilt angle distributions were similar to that for POPE/POPG mixed bilayer, with water hydration number around CUR for the former being higher. Insertion of CUR resulted in membrane thinning. The results from these simulations provide insights into the possible differences in membrane disrupting activity of CUR against different types of microorganisms.

更新日期：2018-02-20

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