Computational design of recognition peptide based plasmonic biosensor for small molecules detection

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A series of peptides, derived from odorant-binding proteins (OBPs), were strategically designed to recognize VOCs associated with SARS-CoV-2. Ethanol, nonanal, benzaldehyde, acetic acid, and acetone were chosen as representative VOCs found in exhaled breath during COVID-19 infection. Computational docking and prediction tools were employed to characterize and analyze the OBP peptides. Various factors, such as docking models, binding affinity, sequence specificity, and structural folding, were examined.Additionally, bioreceptors such as DNA aptamers and organic receptors like APTES have been confirmed and utilized for highly sensitive detection of small molecules, such as cortisol and aromatic compounds. The interaction mechanisms were demonstrated using computational docking approaches.