Mesoscopic Simulation on Self-assembly of Diphenylalanine-based Analogue with Ethylenediamine Linker  

作　　者：Xin-Yi Zhao Si-Qi Sun Ning Zhou Xiao-Jun Xu Yan Wang Ting-Ting Sun 

机构地区：[1]Department of Physics,Zhejiang University of Science and Technology,Hangzhou,310008,China [2]Institute of Bioinformatics and Medical Engineering,Jiangsu University of Technology,Changzhou,213001,China

出　　处：《Chinese Journal of Polymer Science》2025年第4期666-676,共11页高分子科学(英文版)

基　　金：financially supported by the National Natural Science Foundation of China(Nos.20904047 and 12074151);the Natural Science Foundation of Zhejiang Province(Nos.LY17A040001 and LY19F03004)。

摘　　要：Diphenylalanine and its analogs cause many concerns owing to their perfect self-assembly properties in the fields of biology,medicine,and nanotechnology.Experimental research has shown that diphenylalanine-based analogs with ethylenediamine linkers(PA,P=phenylalanine,and A=analog)can self-assemble into spherical assemblies,which can serve as novel anticancer drug carriers.In this work,to understand the assembly pathways,drug loading behavior,and formation mechanism of PA aggregates at the molecular level,we carried out dissipative particle dynamics(DPD)simulations of PA molecule systems.Our simulation results demonstrate that PA molecules spontaneously assemble into nanospheres and can self-assemble into drug-loaded nanospheres upon addition of the cancer chemotherapeutic agent doxorubicin(DOX).We also found that the hydrophobic side chain beads of PA molecules exhibited a unique onion-like distribution inside the nanospheres,which was not observed in the experiment.The onion-like nanospheres were verified by calculating the radial distribution function(RDF)of the DPD beads.Furthermore,based on the analysis of the percentages of different interaction components in the total nonbonded energies,main chain-side chain interactions between PA molecules may be important in the formation of onion-like nanospheres,and the synergistic effects of main chain-side chain,main chain-drug,side chain-drug,and main chain-solvent interactions are significant in the formation of drug-loaded nanospheres.These findings provide new insights into the structure and self-assembly pathway of PA assemblies,which may be helpful for the design of efficient and effective drug delivery systems.

关 键 词：Diphenylalanine-based analogue SELF-ASSEMBLY Drug delivery 

分 类 号：O641[理学—物理化学]