Tang Xiaofeng, Li Youyun, Li Qianyan, Yu Jinhui, Bai Han
Yunnan Cancer Hospital, The Third Affiliated Hospital of Kunming Medical University Kunming People's Republic of China
The Second Affiliated Hospital of Kunming Medical University Kunming People's Republic of China.
RSC Adv. 2023 Jul 18;13(31):21545-21549. doi: 10.1039/d3ra03259k. eCollection 2023 Jul 12.
Triangulene and its derivatives show broad application prospects in the fields of biological imaging and biosensing. However, its interaction with cell membranes is still poorly studied. In this study, classical molecular dynamics simulations were used to adjust the electrostatic potential of triangulene to observe its interactions with cell membranes. We found that electrostatic potential not only affects the behavior as it enters the cell membrane, but also spatial distribution within the cell membrane. The angle distribution of inside-0 and all-0 triangulene when penetrating the membrane is more extensive than that of ESP triangulene. However, inside-0 triangulene could cross the midline of the cell membrane and prefers to stay in the upper leaflet, while all-0 triangulene and ESP triangulene can reach the lower leaflet. These findings can help us regulate the distribution of nanoparticles in cells, so as to design functional nanoparticles that conform to the requirements.
三角烯及其衍生物在生物成像和生物传感领域展现出广阔的应用前景。然而，其与细胞膜的相互作用仍研究不足。在本研究中，采用经典分子动力学模拟来调节三角烯的静电势，以观察其与细胞膜的相互作用。我们发现，静电势不仅影响其进入细胞膜时的行为，还影响其在细胞膜内的空间分布。穿透膜时，内-0和全-0三角烯的角度分布比静电势三角烯更广泛。然而，内-0三角烯能够穿过细胞膜的中线，且更倾向于停留在上叶，而全-0三角烯和静电势三角烯能够到达下叶。这些发现有助于我们调控纳米颗粒在细胞内的分布，从而设计出符合要求的功能性纳米颗粒。
