Plastic Antibodies Mimicking the ACE2 Receptor for Selective Binding of SARS‐CoV‐2 Spike

Abstract

Molecular imprinting has proven to be a versatile and simple strategy to obtain selective materials also termed “plastic antibodies” for a wide variety of species, i.e., from ions to macromolecules and viruses. However, to the best of the authors’ knowledge, the development of epitope‐imprinted polymers for selective binding of severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) is not reported to date. An epitope from the SARS‐CoV‐2 spike protein comprising 17 amino acids is used as a template during the imprinting process. The interactions between the epitope template and organosilane monomers used for the polymer synthesis are predicted via molecular docking simulations. The molecularly imprinted polymer presents a 1.8‐fold higher selectivity against the target epitope compared to non‐imprinted control polymers. Rebinding studies with pseudoviruses containing SARS‐CoV‐2 spike protein demonstrate the superior selectivity of the molecularly imprinted matrices, which mimic the interactions of angiotensin‐converting enzyme 2 receptors from human cells. The obtained results highlight the potential of SARS‐CoV‐2 molecularly imprinted polymers for a variety of applications including chem/biosensing and antiviral delivery.

Anin silicopredictive method to select multi-monomer combinations for peptide imprinting

“…We have recently established the utility of the AD4 scoring functions within two experimental studies, which present a direct correlation with the MIP performance. 43,44 The rational screening from a library of monomers for peptide imprinting complemented with the analysis of multi–point interactions across the template surface has aided in significantly improving the specificity of the resulting MIP.…”

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

“…One study predicted the affinities of the peptide analogues Seq12, Seq12m, and Seq13m to S protein through molecular docking, MD simulation, and MM-PB/GBSA calculations . Other docking and MD studies of peptides to S protein include refs and − . In addition, potency of peptides to other targets was also anticipated.…”

Challenges and perspectives of multi-virus biosensing techniques: A review

“…Proper design of the bio-interface has a significant effect on the sensitivity, accuracy, and selectivity of biosensors. There are four main immobilization techniques for optimal biosensing: absorption, covalent bonding [ 107 , 108 ], affinity immobilization [ 109 , 110 ], and molecular imprinting [ 111 ].…”