Computational Analysis of Amine Functionalization in Zwitterionized Polyether Sulfone Dialysis Membranes.

IF 3.3 4区 工程技术 Q2 CHEMISTRY, PHYSICAL
Simin Nazari, Arash Mollahosseini, Amira Abdelrasoul
{"title":"Computational Analysis of Amine Functionalization in Zwitterionized Polyether Sulfone Dialysis Membranes.","authors":"Simin Nazari, Arash Mollahosseini, Amira Abdelrasoul","doi":"10.3390/membranes14110226","DOIUrl":null,"url":null,"abstract":"<p><p>Hemodialysis is a critical treatment for patients with end-stage renal disease (ESRD) who lack kidney transplant options. The compatibility of hemodialysis membranes is vital, as incompatibility can trigger inflammation, coagulation, and immune responses, potentially increasing morbidity and mortality among patients with ESRD. This study employed molecular dynamics simulation (MDS) and molecular docking to assess the hemocompatible properties of Polyether Sulfone (PES) membranes modified via two distinct amine functionalization techniques. The molecular docking results demonstrated that side amine functionalization exhibited a lower affinity energy (-7.6) for fibrinogen compared to the middle amine functionalization (-8.2), suggesting enhanced antifouling properties and superior hemocompatibility. Additionally, side amine functionalization formed hydrogen bonds with four amino acids, enhancing its resistance to protein adhesion compared to three amino acids in the middle amine structure. Furthermore, the molecular dynamics simulations revealed differences in water mobility, with the side amine functionalized membranes showing a lower mobility value (9.74 × 10<sup>-7</sup>) than those treated with the middle amine method (9.85 × 10<sup>-7</sup>), indicating higher water stability and potentially better patient outcomes. This study's findings contribute to the design of more efficient and safer hemodialysis treatments by optimizing membrane materials.</p>","PeriodicalId":18410,"journal":{"name":"Membranes","volume":"14 11","pages":""},"PeriodicalIF":3.3000,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11596656/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Membranes","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.3390/membranes14110226","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

Abstract

Hemodialysis is a critical treatment for patients with end-stage renal disease (ESRD) who lack kidney transplant options. The compatibility of hemodialysis membranes is vital, as incompatibility can trigger inflammation, coagulation, and immune responses, potentially increasing morbidity and mortality among patients with ESRD. This study employed molecular dynamics simulation (MDS) and molecular docking to assess the hemocompatible properties of Polyether Sulfone (PES) membranes modified via two distinct amine functionalization techniques. The molecular docking results demonstrated that side amine functionalization exhibited a lower affinity energy (-7.6) for fibrinogen compared to the middle amine functionalization (-8.2), suggesting enhanced antifouling properties and superior hemocompatibility. Additionally, side amine functionalization formed hydrogen bonds with four amino acids, enhancing its resistance to protein adhesion compared to three amino acids in the middle amine structure. Furthermore, the molecular dynamics simulations revealed differences in water mobility, with the side amine functionalized membranes showing a lower mobility value (9.74 × 10-7) than those treated with the middle amine method (9.85 × 10-7), indicating higher water stability and potentially better patient outcomes. This study's findings contribute to the design of more efficient and safer hemodialysis treatments by optimizing membrane materials.

聚醚砜透析膜中的胺官能化计算分析
对于缺乏肾移植选择的终末期肾病(ESRD)患者来说,血液透析是一种重要的治疗方法。血液透析膜的兼容性至关重要,因为不兼容性会引发炎症、凝血和免疫反应,从而可能增加 ESRD 患者的发病率和死亡率。本研究采用分子动力学模拟(MDS)和分子对接来评估通过两种不同的胺官能化技术改性的聚醚砜(PES)膜的血液相容性。分子对接结果表明,侧胺官能化对纤维蛋白原的亲和能(-7.6)低于中胺官能化(-8.2),这表明侧胺官能化具有更强的防污性能和更好的血液相容性。此外,与中间胺结构中的三个氨基酸相比,侧胺官能化与四个氨基酸形成氢键,增强了其抗蛋白质粘附的能力。此外,分子动力学模拟显示了水迁移率的差异,侧胺官能化膜的迁移率值(9.74 × 10-7)低于用中间胺方法处理的膜(9.85 × 10-7),这表明水稳定性更高,对病人的治疗效果可能更好。这项研究的发现有助于通过优化膜材料设计出更高效、更安全的血液透析治疗方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Membranes
Membranes Chemical Engineering-Filtration and Separation
CiteScore
6.10
自引率
16.70%
发文量
1071
审稿时长
11 weeks
期刊介绍: Membranes (ISSN 2077-0375) is an international, peer-reviewed open access journal of separation science and technology. It publishes reviews, research articles, communications and technical notes. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. There is no restriction on the length of the papers. Full experimental and/or methodical details must be provided.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信