Li Bin, Xu Bin, Gao Huimin, Lu Zhong-Yuan
State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University China
Chem Sci. 2025 Jul 23. doi: 10.1039/d5sc02655e.
Enzymes play a crucial role as catalysts in biological processes, and enzyme therapy-utilizing biological enzymes-has gained significant attention for disease treatment. However, a critical challenge in enzyme therapy is the effective delivery of exogenous enzymes while maintaining their catalytic activity. Encapsulating enzymes in polymers offers a promising strategy to enhance their stability, prolong their half-life in the bloodstream, and improve biocompatibility. In this study, we employ dissipative particle dynamics (DPD) simulations combined with a reaction model to investigate the polymerization dynamics and the formation of a polymer nanocapsule around a nanoparticle that models an enzyme under mild reaction conditions. Our results show that the formation of a well-structured polymer nanocapsule depends on the strong attraction between monomers and the nanoparticle surface, low hydrophobicity, moderate polymerization rates, and weak chain stiffness. To optimize polymer nanocapsule preparation, we also examine the ratio of initiator to crosslinker at different monomer concentrations, identifying conditions that lead to a well-constructed polymer nanocapsule with high monomer participation. Our model is adaptable to various enzyme and monomer types by modifying their structures and properties, offering valuable insights for the future design of polymer nanocapsules in enzyme delivery.
酶作为生物过程中的催化剂发挥着关键作用，而利用生物酶的酶疗法在疾病治疗方面已引起广泛关注。然而，酶疗法中的一个关键挑战是在保持其催化活性的同时有效递送外源酶。将酶封装在聚合物中为提高其稳定性、延长其在血液中的半衰期以及改善生物相容性提供了一种有前景的策略。在本研究中，我们采用耗散粒子动力学（DPD）模拟结合反应模型，在温和反应条件下研究围绕模拟酶的纳米颗粒的聚合动力学以及聚合物纳米胶囊的形成。我们的结果表明，结构良好的聚合物纳米胶囊的形成取决于单体与纳米颗粒表面之间的强吸引力、低疏水性、适度的聚合速率以及较弱的链刚性。为了优化聚合物纳米胶囊的制备，我们还研究了不同单体浓度下引发剂与交联剂的比例，确定了导致具有高单体参与度的结构良好的聚合物纳米胶囊的条件。通过修改其结构和性质，我们的模型适用于各种酶和单体类型，为未来酶递送中聚合物纳米胶囊的设计提供了有价值的见解。
