Discovery and Computational Modelling of Adsorbent Polymers that Effectively Immobilize SARS-CoV-2 with Potential Practical Applications

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-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).