Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Hafez Avenue, 15914 Tehran, Iran.
Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Hafez Avenue, 15914 Tehran, Iran.
Biophys Chem. 2014 Mar-Apr;187-188:43-50. doi: 10.1016/j.bpc.2014.01.004. Epub 2014 Feb 3.
In this work, molecular dynamics (MD) simulations were performed to investigate the effects of cholesterol on the interaction between the hydrophilic anticancer drug, 5-FU, and fully hydrated 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) bilayer. Several structural and dynamical parameters of DMPC bilayers with varying amounts of cholesterol (0, 25, and 50mol%) in the presence and absence of drug molecules were calculated. Moreover, the free energy barriers for translocation of one 5-FU molecule from water to the lipid bilayer were determined by using the potential of mean force (PMF). PMF studies indicated that the location of the maximum free energy barrier was in the hydrophobic middle region of bilayer, while the minimums of the barrier were located at the hydrophilic part of bilayer at the interface with water. The minimum and maximum of the free energy profiles were independent of cholesterol concentration and suggested that the drug molecules 5-FU were accumulated in the vicinity of the polar head group of lipid bilayers. Moreover, the results showed that with increasing cholesterol concentration in the bilayer, the free energy barrier for translocation of 5-FU across the bilayer also increases which can be attributed to the condensing effect of the cholesterol on the bilayer.
在这项工作中,进行了分子动力学(MD)模拟,以研究胆固醇对亲水性抗癌药物 5-FU 与完全水合的 1,2-二肉豆蔻酰-sn-甘油-3-磷酸胆碱(DMPC)双层之间相互作用的影响。计算了存在和不存在药物分子时,具有不同胆固醇(0、25 和 50mol%)含量的 DMPC 双层的几个结构和动力学参数。此外,通过平均势力(PMF)确定了一个 5-FU 分子从水中到脂质双层的易位的自由能势垒。PMF 研究表明,最大自由能势垒的位置位于双层的疏水区中间,而屏障的最小值位于双层的亲水部分与水的界面处。自由能曲线的最小值和最大值与胆固醇浓度无关,表明药物分子 5-FU 积聚在脂质双层的极性头部基团附近。此外,结果表明,随着双层中胆固醇浓度的增加,5-FU 通过双层的易位自由能势垒也增加,这可以归因于胆固醇对双层的凝聚作用。
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