计算机辅助解析甲氨蝶呤/聚乙烯亚胺纳米粒组装机制与内在结构

The assembly mechanism and internal structure of Methotrexate/Poly-ethylenimine nanoparticles were analyzed by computer

目的纳米粒的组装机制与内部结构的表征是纳米粒研究领域中的难点,本文拟通过计算机模拟技术分析甲氨蝶呤/聚乙烯亚胺纳米组装体的组装机制与内在结构。方法通过分子对接、混合能计算与耗散动力学模拟等计算机模拟技术计算甲氨蝶呤/聚乙烯亚胺纳米组装体混合体系中的分子间作用力、混合能和介观模拟结构。结果甲氨蝶呤与聚乙烯亚胺之间的分子间作用力为-12.98 kcal/mol,主要由静电作用、氢键作用和疏水作用组成;经过200 ns的耗散动力学模拟,甲氨蝶呤与聚乙烯亚胺形成了核壳结构的纳米聚集体。结论甲氨蝶呤/聚乙烯亚胺纳米组装体是以甲氨蝶呤分子为内核,聚乙烯亚胺分子为外壳的核壳结构纳米粒,而其组装的驱动力则主要由甲氨蝶呤的两个羧基与聚乙烯亚胺的氨基之间的强静电作用力提供。

Objective The assembly mechanism and characterization of the internal structure of nano-drug are difficult problems in the field of nano-drug research.In this paper,the assembly mechanism and internal structure of Methotrexate/Polyethyleneimine nano-assembly were analyzed by computer simulation technology.Methods Computer simulation techniques such as molecular docking,mixing energy calculation and dissipation dynamics simulation were used to calculate intermolecular forces,mixing energy and mesoscopic simulation structures in the mixture system of Methotrexate/Polyethylenimine nanocomposites.Results The intermolecular force between methotrexate and polyethyleneimine was-12.98 kcal/mol,mainly composed of electrostatic action,hydrogen bond action and hydrophobic action.After 200 ns of dissipation dynamics simulation,methotrexate and polyethyleneimine formed a core-shell structure of nano-aggregate.Conclusion Methotrexate/Polyethyleneimine nanoassembly is core-shell nanoparticles with methotrexate as core and polyethyleneimine as shell.The driving force of the assembly is mainly provided by the strong electrostatic interaction between the two carboxyl groups of methotrexate and the amino group of polyethyleneimine.