Molecular simulation of diffusion of rigidity-tuned nanoparticles in biological hydrogels
作者机构：Laboratory of Theoretical and Computational Nanoscience CAS Key Laboratory for Nanosystem and Hierarchy Fabrication CAS Center for Excellence in Nanoscience National Center for Nanoscience and Technology Chinese Academy of Sciences Beijing 100190 China University of Chinese Academy of Sciences Beijing 100049 China
出 版 物：《Acta Mechanica Sinica》 (力学学报（英文版）)
年 卷 期：2019年第35卷第2期
页 面：376-383页
核心收录：
学科分类：08[工学] 0802[工学-机械工程] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学]
基 金：the National Natural Science Foundation of China (Grands 11422215, 11272327, and 11672079) partly supported by the Opening Fund of State Key Laboratory of Nonlinear Mechanics and the Natural Science Foundation of Zhejiang Province (Grant LQ17B030003)
主 题：Diffusion Biological hydrogel Drug delivery Extracellular matrix
摘 要：The penetration capability of the drug nano-carriers (NCs) in biological hydrogels, such as mucus and tumor interstitial matrix, would typically influence the efficiency of drug delivery. Understanding the effect of the physicochemical property of the drug carriers on their diffusion capability in biological hydrogel becomes important for designing and optimizing the nano-carriers. Here, using a coarse-grained molecular dynamics model, we studied how the rigidity of NCs affected their diffusivity in biological hydrogel. The results showed that semi-elastic NCs have higher diffusivity than the hard and the soft NCs. Furthermore, the affinity between the NCs and biological hydrogels and the size ratio between the hydrogel meshes and NCs have also affected the diffusivity of the NCs. Further analysis revealed the mechanism that the deformation of the NCs dominates their diffusivity. These findings demonstrated that the rigidity of NCs is a key parameter in designing efficient NCs for deep penetration into the biological hydrogels.
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