Imoro Nfayem, Shilovskikh Vladimir V, Nesterov Pavel V, Timralieva Alexandra A, Gets Dmitry, Nebalueva Anna, Lavrentev Filipp V, Novikov Alexander S, Kondratyuk Nikolay D, Orekhov Nikita D, Skorb Ekaterina V
ITMO University, Lomonosova str. 9, St. Petersburg 191002, Russian Federation.
Moscow Institute of Physics and Technology, 9 Institutskiy per., Dolgoprudny, Moscow Region 141701, Russian Federation.
ACS Omega. 2021 Jun 25;6(27):17267-17275. doi: 10.1021/acsomega.1c01124. eCollection 2021 Jul 13.
Development of adaptive self-regulating materials and chemical-biological systems-self-healing, self-regulating, etc.-is an advanced modern trend. The very sensitive pH-controlled functionality of supramolecular assemblies is a very useful tool for chemical and biochemical implementations. However, the assembly process can be tuned by various factors that can be used for both better functionality control and further functionalization such as active species, e.g., drugs and dyes, and encapsulation. Here, the effect of a dye, sodium fluorescein (uranine) (FL), on the formation of a self-assembled melamine cyanurate (M-CA) structure is investigated and calculated with density functional theory (DFT) and molecular dynamics. Interestingly, the dye greatly affects the self-assembly process at early stages from the formation of dimers, trimers, and tetramer to nucleation control. The supramolecular structure disassembly and subsequent release of trapped dye occurred under both high- and low-pH conditions. This system can be used for time-prolonged bacterial staining and development of supramolecular capsules for the system chemistry approach.
开发适应性自调节材料和化学生物系统（如自修复、自调节等）是现代的一个先进趋势。超分子组装体非常敏感的pH控制功能是化学和生物化学应用中非常有用的工具。然而，组装过程可以通过各种因素进行调节，这些因素可用于更好地控制功能以及进一步功能化，例如活性物质（如药物和染料）和封装。在此，研究了染料荧光素钠（脲荧光素）（FL）对自组装三聚氰胺氰尿酸盐（M-CA）结构形成的影响，并采用密度泛函理论（DFT）和分子动力学进行计算。有趣的是，从二聚体、三聚体和四聚体的形成到成核控制，染料在早期阶段对自组装过程有很大影响。在高pH和低pH条件下，超分子结构都会解体并随后释放被困的染料。该系统可用于长时间细菌染色以及开发用于系统化学方法的超分子胶囊。
