硅纳米锥对靶向给药细胞膜自封闭能力的影响--计算机模拟研究
Influence of silicon nanocone on cell membrane self-sealing capabilities for targeted drug delivery -- computer simulation study
摘要：
高效、非侵入性的生物细胞转运技术是生物医学研究的热点，因为它们对靶向药物治疗具有巨大的潜在重要性。因此，正在努力研究使用纳米生物相容性材料作为系统的特性，该系统可以促进这项任务，同时确保细胞膜的适当自密封。本文采用导向分子动力学（SMD）技术研究了纳米矛的压入和拔出对磷脂膜的影响。我们的研究结果表明，撤回过程直接依赖于纳米锥的初始位置。在从较大深度开始撤出的情况下，平均力和功显著得多。这一结果归因于纳米锥和膜分子的脂质尾部之间的更强的疏水相互作用。此外，当压头从较低的初始深度开始时，从膜上除去的脂质的数量比更深的压痕小几倍。选择侵入性最小的纳米结构辅助药物递送方法对于可能的医学应用至关重要。因此，在这项工作中提出的结果可能有助于在高效和安全的药物输送与纳米材料。
英文摘要：
Efficient and non-invasive techniques of cargo delivery to biological cells are the focus of biomedical research because of their great potential importance for targeted drug therapy. Therefore, much effort is being made to study the characteristics of using nano-based biocompatible materials as systems that can facilitate this task while ensuring appropriate self-sealing of the cell membrane. Here, we study the effects of indentation and withdrawal of nanospear on phospholipid membrane by applying steered molecular dynamics (SMD) technique. Our results show that the withdrawal process directly depends on the initial position of the nanocone. The average force and work are considerably more significant in case of the withdrawal starting from a larger depth. This result is attributed to stronger hydrophobic interactions between the nanocone and lipid tails of the membrane molecules. Furthermore, when the indenter was started from the lower initial depth, the number of lipids removed from the membrane was several times smaller than the deeper indentation. The choice of the least invasive method for nanostructure-assisted drug delivery is crucial for possible applications in medicine. Therefore, the results presented in this work might be helpful in efficient and safe drug delivery with nanomaterials.
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