PickMol™ technology in pathogens detection – SARS-CoV-2 case

Problem:

building a Raman/SERS-based diagnostic instrument capable of real-time, in vivo, in situ, characterization of pathogens – routine point-of-care (POC) tests

1. Design of peptides that bind Spike protein of SARS–COV-2 coronavirus:

Receptor bindine domain (RBD) of viral Spike surface glycoprotein recognizes and binds human angiotensin converting enzyme-2 (hACE2) – a zinc-containing metalloenzyme located on the surface of endothelial cells

Strategy:

Design of linkers (peptides) is based on sequence and structure of hACE2 binding motif for Receptor binding domain (RBD) of Spike protein

2. hACE binding motif for RBD of spike protein

Spike RBD (receptor binding domain) – peptide (mimicking hACE2 binding site – AH19)

3. Predicted binding of Spike protein of SARS-CoV-2 variants to hACE2 and AH19

ΔE_int,MM = ΔE_tot,MM{RBD-hACE2} – ΔE_tot,MM{RBD} – ΔE_tot,MM{hACE2}, MM, OPLS3e, water (implicit solvation)

SERS of the Peptide (AH19) and the Purified SARS-CoV-2 sample

4. SARS-CoV-2 virus detection