Abstract It is known that the interaction of drug molecules with biomembranes affects their pharmacokinetic parameters. Biological membranes as physical barrier limit diffusion of different types of molecules across the membranes. For that, the drug delivery systems (DDS) are used to increase drug membrane permeability. In this work, the molecular dynamics (MD) simulation is performed to evaluate the mechanism of graphene oxide nanosheet (GO) as Tegafur (TG) drug delivery cargo across the cell membrane. MD simulation shows the spontaneously attraction of GO to the cell membrane during the initial time of simulation. It is found that the complete parallel orientation of nanosheet and further partially its insertion into the membrane is facilitated by increasing the hydrogen bonds (HBs) formation between the oxygen-containing groups of GO and lipid bilayer throughout the simulation trajectory. Molecular dynamics simulation reveals slow release of TG drug molecules from the graphene oxide nanosheet surface near the cell membrane, which highlights the efficiency of GO as a good carrier for the controlled release of Tegafur drug. This study reinforces the consideration of graphene oxide nanosheet for delivering an elevated therapeutic dose directly on the cancer cell target in biomedical applications.

中文翻译：

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在生物膜穿透过程中，氧化石墨烯纳米片辅助抗癌药物 Tegafur 的有效载荷传递：分子动力学模拟调查

摘要 众所周知，药物分子与生物膜的相互作用会影响其药代动力学参数。作为物理屏障的生物膜限制了不同类型分子跨膜的扩散。为此，药物递送系统 (DDS) 用于增加药物膜渗透性。在这项工作中，进行了分子动力学 (MD) 模拟以评估氧化石墨烯纳米片 (GO) 作为 Tegafur (TG) 药物递送货物穿过细胞膜的机制。MD 模拟显示在模拟的初始时间 GO 自发吸引到细胞膜。结果表明，在整个模拟轨迹中，通过增加 GO 的含氧基团和脂质双层之间的氢键 (HBs) 的形成，促进了纳米片的完全平行取向，并进一步部分地将其插入膜中。分子动力学模拟显示TG药物分子从细胞膜附近的氧化石墨烯纳米片表面缓慢释放，这突出了GO作为Tegafur药物控释的良好载体的效率。这项研究强化了氧化石墨烯纳米片在生物医学应用中直接对癌细胞靶标提供更高治疗剂量的考虑。分子动力学模拟显示TG药物分子从细胞膜附近的氧化石墨烯纳米片表面缓慢释放，这突出了GO作为Tegafur药物控释的良好载体的效率。这项研究强化了氧化石墨烯纳米片在生物医学应用中直接对癌细胞靶标提供更高治疗剂量的考虑。分子动力学模拟揭示了TG药物分子从细胞膜附近的氧化石墨烯纳米片表面缓慢释放，这突出了GO作为Tegafur药物控释的良好载体的效率。这项研究强化了氧化石墨烯纳米片在生物医学应用中直接对癌细胞靶标提供更高治疗剂量的考虑。