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用于眼科应用的基于甲基丙烯酸羟乙酯（HEMA）水凝胶的分子动力学模拟

Molecular Dynamics Simulations of HEMA-Based Hydrogels for Ophthalmological Applications.

作者信息

Filipecka-Szymczyk Katarzyna, Makowska-Janusik Malgorzata, Marczak Wojciech

机构信息

Faculty of Science and Technology, Jan Dlugosz University, Al. Armii Krajowej 13/15, 42-200 Czestochowa, Poland.

出版信息

Molecules. 2024 Dec 7;29(23):5784. doi: 10.3390/molecules29235784.

DOI:10.3390/molecules29235784
PMID:39683941
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11643488/
Abstract

The structural and dynamic properties of poly(2-hydroxyethyl methacrylate) (PHEMA) and poly(-vinylpyrrolidone--2-hydroxyethyl methacrylate) [P(VP--HEMA)], dry and as hydrogels, were studied by molecular dynamics simulations. The P(VP--HEMA) chains differed in the number of VP mers, distributed randomly or in blocks. In all considered configurations, HEMA and VP side chains proved relatively rigid and stable. Water concentration had a significant impact on their dynamic behavior. Oxygen atoms of hydroxyl and carbonyl groups of HEMA and carbonyl groups of VP are preferred sites of hydrogen bonding with water molecules. The copolymer swelling results in diffusion channels, larger in systems with high water content. In low-hydrated materials, water shows subdiffusion, while normal diffusion predominates in the high-hydrated ones. The VP side chains in copolymers with HEMA do not enhance the mobility of water.

摘要

通过分子动力学模拟研究了聚甲基丙烯酸2-羟乙酯（PHEMA）和聚（乙烯基吡咯烷酮-甲基丙烯酸2-羟乙酯）[P(VP-HEMA)]在干燥状态及水凝胶状态下的结构和动力学性质。P(VP-HEMA)链中VP单体的数量不同，呈随机分布或嵌段分布。在所有考虑的构型中，HEMA和VP侧链相对刚性且稳定。水浓度对其动力学行为有显著影响。HEMA的羟基和羰基的氧原子以及VP的羰基是与水分子形成氢键的优先位点。共聚物溶胀导致形成扩散通道，在高含水量体系中扩散通道更大。在低水合材料中，水表现出亚扩散，而在高水合材料中正常扩散占主导。与HEMA共聚物中的VP侧链不会增强水的流动性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a0c8/11643488/aecf0d4b5841/molecules-29-05784-g017.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a0c8/11643488/5439bdb1d63a/molecules-29-05784-g016.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a0c8/11643488/aecf0d4b5841/molecules-29-05784-g017.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a0c8/11643488/8d353c475c7b/molecules-29-05784-g001.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a0c8/11643488/617a1470a1da/molecules-29-05784-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a0c8/11643488/b2b53d5ccd00/molecules-29-05784-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a0c8/11643488/394369e0d991/molecules-29-05784-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a0c8/11643488/e94e34f46017/molecules-29-05784-g011.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a0c8/11643488/aecf0d4b5841/molecules-29-05784-g017.jpg

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