Computational analysis of functional monomers used in molecular imprinting for promising COVID-19 detection.
Comput Theor Chem
; 1199: 113215, 2021 May.
Article
in English
| MEDLINE | ID: covidwho-1135292
ABSTRACT
Today, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has recently caused a severe outbreak worldwide. There are still several challenges in COVID-19 diagnoses, such as limited reagents, equipment, and long turnaround times. In this research, we propose to design molecularly imprinted polymers as a novel approach for the rapid and accurate detection of SARS-CoV-2. For this purpose, we investigated molecular interactions between the target spike protein, receptor-binding domain of the virus, and the common functional monomers used in molecular imprinting by a plethora of computational analyses; sequence analysis, molecular docking, and molecular dynamics (MD) simulations. Our results demonstrated that AMPS and IA monomers gave promising results on the SARS-CoV-2 specific TEIYQAGST sequence for further analysis. Therefore, we propose an epitope approach-based synthesis route for specific recognition of SARS-CoV-2 by using AMPS and IA as functional monomers and the peptide fragment of the TEIYQAGST sequence as a template molecule.
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MEDLINE
Language:
English
Journal:
Comput Theor Chem
Year:
2021
Document Type:
Article
Affiliation country:
J.comptc.2021.113215
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