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| The assembly mechanism and internal structure of Methotrexate/Poly-ethylenimine nanoparticles were analyzed by computer |
| LEI Yuanzheng1 SUN Danyun1 TANG Yue2 CHEN Xiaoyong1 ZHOU Xing2 |
1.Department of Pharmacy, Fuling Central Hospital, Chongqing 408000, China;
2.School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing 400039, China |
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Abstract 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.
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