Discovery and computational modeling of adsorbent polymers that effectively immobilize SARS-CoV-2, with potential practical applications

IF 7.9 2区 综合性期刊 Q1 CHEMISTRY, MULTIDISCIPLINARY
Xuan Xue, Joshua D. Duncan, Christopher M. Coleman, Leonardo Contreas, Chester Blackburn, Maria Vivero-Lopez, Philip M. Williams, Jonathan K. Ball, Cameron Alexander, Morgan R. Alexander
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Abstract

Viral translocation is considered a common way for respiratory viruses to spread and contaminate the surrounding environment. Thus, the discovery of non-eluting polymers that immobilize severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) upon contact provides an opportunity to develop new coating materials for better infection control. Here, virion-binding polymers are discovered from an existing monomer library via experimental high-throughput screening. Among them, poly([2-diethylamino] ethyl acrylate) (pDEAEA) demonstrates dual functions: binding virions strongly and its speed to inactivate adsorbed SARS-CoV-2. Computational models are built based on the experimental screening data. Polymers that are predicted to be pro-adsorption by the virtual screening are poly(1-{4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-1-yl}prop-2-en-1-one) (pMPPPP), poly(1-(6-isobutyloctahydropyrrolo[3,4-d]azepin-2[1H]-yl)-2-methylprop-2-en-1-one) (piBOHPAMP), and poly(N-(3-((1-benzylpiperidin-4-yl)oxy)propyl)acrylamide) (pBPOPAm), and these are found to adsorb virions. However, due to limitations in the diversity of structures in the training set, the computational models are unable to predict the adsorption of virions for all polymer structures. Summarily, these findings indicate the utility of the methodology to identify coating polymers that effectively immobilize SARS-CoV-2, with potential practical applications (e.g., water and air filtration).

Abstract Image

发现可有效固定 SARS-CoV-2 的吸附聚合物并建立计算模型,具有潜在的实际应用价值
病毒转运被认为是呼吸道病毒传播和污染周围环境的一种常见方式。因此,能在接触时固定严重急性呼吸系统综合征冠状病毒 2(SARS-CoV-2)的非凝胶聚合物的发现为开发新的涂层材料以更好地控制感染提供了机会。本文通过实验性高通量筛选,从现有单体库中发现了病毒结合聚合物。其中,聚([2-二乙基氨基]乙基丙烯酸酯)(pDEAEA)具有双重功能:强力结合病毒,并能快速灭活吸附的 SARS-CoV-2。根据实验筛选数据建立了计算模型。通过虚拟筛选预测具有吸附性的聚合物有聚(1-{4-[5-(4-甲氧基苯基)-1H-吡唑-3-基]哌啶-1-基}丙-2-烯-1-酮)(pMPPPP)、聚(1-(6-异丁酰八氢吡咯并[3、4-d]氮杂卓-2[1H]-基)-2-甲基丙-2-烯-1-酮 (piBOHPAMP) 和聚 N-(3-((1-苄基哌啶-4-基)氧基)丙基)丙烯酰胺 (pBPOPAm),这些物质都能吸附病毒。然而,由于训练集中结构多样性的限制,计算模型无法预测所有聚合物结构的病毒吸附情况。总之,这些研究结果表明,该方法可用于确定能有效固定 SARS-CoV-2 的涂层聚合物,并具有潜在的实际应用价值(如水和空气过滤)。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Cell Reports Physical Science
Cell Reports Physical Science Energy-Energy (all)
CiteScore
11.40
自引率
2.20%
发文量
388
审稿时长
62 days
期刊介绍: Cell Reports Physical Science, a premium open-access journal from Cell Press, features high-quality, cutting-edge research spanning the physical sciences. It serves as an open forum fostering collaboration among physical scientists while championing open science principles. Published works must signify significant advancements in fundamental insight or technological applications within fields such as chemistry, physics, materials science, energy science, engineering, and related interdisciplinary studies. In addition to longer articles, the journal considers impactful short-form reports and short reviews covering recent literature in emerging fields. Continually adapting to the evolving open science landscape, the journal reviews its policies to align with community consensus and best practices.
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