Discovery and Computational Modelling of Adsorbent Polymers that Effectively Immobilize SARS-CoV-2 with Potential Practical Applications
Publication Date
September 18, 2024
Description
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-function: binding virions strongly and its speed
to inactivate adsorbed SARS-CoV-2. Computational models are built based on the
experimental screening data. Polymers which 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 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).
Subjects
Subjects (JACS)
Subjects (LC)
Divisions
University of Nottingham, UK Campus::Faculty of Science::School of Pharmacy
Data type
Experimental data and model code
Grant Number
EP/V055372/1
Data collection method
Various
Resource languages
English
Publisher
The University of Nottingham
Date Issued
September 18, 2024
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