文献类型：期刊文献

英文题名：Mechanochemical Cellular Membrane Internalization of Nanohydrogels: A Large-Scale Mesoscopic Simulation

作者：Song, Xianyu[1];Ma, Jule[2,3];Long, Ting[2,3];Xu, Xiaofei[2,3];Zhao, Shuangliang[2,3,5];Liu, Honglai[2,4]

机构：[1]Chongqing Three Gorges Univ, Sch Environm & Chem Engn, Key Lab Water Environm Evolut & Pollut Control Th, Chongqing 404100, Peoples R China;[2]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[4]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[5]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc In, Nanning 530004, Peoples R China

年份：2021

卷号：13

期号：1

起止页码：123

外文期刊名：ACS APPLIED MATERIALS & INTERFACES

收录：;EI(收录号：20210209734783);WOS:【SCI-EXPANDED(收录号:WOS:000611066000009)】；

基金：This work is supported by the National Natural Science Foundation of China (nos. 91934302 and 21978079 and 21878078).

语种：英文

外文关键词：membrane internalization; nanohydrogel; molecular encapsulation; DPD simulations; steered molecular dynamics

摘要：By combining large-scale dissipative particle dynamics and steered molecular dynamics simulations, we investigate the mechanochemical cellular internalization pathways of homogeneous and heterogeneous nanohydrogels and demonstrate that membrane internalization is determined by the crosslink density and encapsulation ability of nanohydrogels. The homogeneous nanohydrogels with a high crosslink density and low encapsulation ability behave as soft nanoparticles partially wrapped by the membrane, while those with a low crosslink density and high encapsulation ability permeate into the membrane. Regardless of the crosslink density, the homogeneous nanohydrogels undergo typical dual morphological deformations. The local lipid nanodomains are identified at the contacting region between the membrane and nanohydrogels because of different diffusion behaviors between lipid and receptor molecules during the internalization process. The yolk@shell heterogeneous nanohydrogels present a different mechanochemical cellular internalization pathway. The yolk with strong affinity is directly in contact with the membrane, resulting in partial membrane wrapping, and the contacting area is much reduced when compared to homogenous nanohydrogels, leading to a smaller lipid nanodomain and thus avoiding related cellular toxicity. Our findings provide a critical mechanism understanding of the biological pathways of nanohydrogels and may guide the molecular design of the hydrogel-based materials for controlled release drug delivery, tissue engineering, and cell culture.