Kobchikova Polina P, Efimov Sergey V, Klochkov Vladimir V
Institute of Physics, Kazan Federal University, 18 Kremlevskaya, 420008 Kazan, Russia.
Membranes (Basel). 2023 Feb 5;13(2):196. doi: 10.3390/membranes13020196.
Peptides play a critical role in the life of organisms, performing completely different functions. The biological activity of some peptides, such as cyclosporins, can be determined by the degree of membrane permeability. Thus, it becomes important to study how the molecule interacts with lipid bilayers. Cyclosporins C, E, H and L were characterised molecular dynamics simulation; NMR spectroscopy studies were also carried out for cyclosporins C and E. The comparison of one- and two-dimensional spectra revealed certain similarities between spatial structures of the studied cyclosporin variants. Upon dissolving in water containing DPC micelles, which serve as model membranes, subtle changes in the NMR spectra appear, but in a different way for different cyclosporins. In order to understand whether observed changes are related to any structural modifications, simulation of the interaction of the peptide with the phospholipid micelle was performed. The onset of the interaction was observed, when the peptide is trapped to the surface of the micelle. Simulations of this kind are also of interest in the light of the well-known membrane permeability of cyclosporin, which is important for its biological action.
肽在生物体的生命活动中起着关键作用，执行着完全不同的功能。一些肽的生物活性，如环孢菌素，可由膜通透性程度来决定。因此，研究该分子如何与脂质双层相互作用变得很重要。通过分子动力学模拟对环孢菌素C、E、H和L进行了表征；还对环孢菌素C和E进行了核磁共振光谱研究。一维谱和二维谱的比较揭示了所研究的环孢菌素变体空间结构之间的某些相似性。当溶解在用作模型膜的含二肉豆蔻酰磷脂酰胆碱（DPC）胶束的水中时，核磁共振光谱会出现细微变化，但不同的环孢菌素变化方式不同。为了了解观察到的变化是否与任何结构修饰有关，对肽与磷脂胶束的相互作用进行了模拟。当肽被困在胶束表面时，观察到了相互作用的开始。鉴于环孢菌素众所周知的膜通透性对其生物作用很重要，这类模拟也很有意义。
