Fig. 1: Screening potential inhibitors of SARS-CoV-2-ACE2 interactions.

a Workflow indicating identification of ACE2-binding peptides. After virtual screening, for each high-scoring candidate peptide, in vitro experiments were performed to validate its binding ability to ACE2. Picture represents 3D structure of ACE2 (PDB ID: 3D0G) and binding site (red sphere) for virtual screening. Key residue side chains are shown in blue. b Top 3D structure represents surface analysis of the binding site of ACE2 with SARS-COV-2 spike protein. Red circle marks binding site of ACE2 with SARS-COV-2 spike protein. Red and blue arrows show high charge areas in pocket by creating an interpolated charge surface; green and purple arrows point to porose area and hydrophobic domain, respectively. Middle 3D complex structure represents interaction between protein ACE2 and peptide drug dalbavancin after molecular dynamics simulation. Red structure represents dalbavancin, and green residues represent the four residues (Glu329, Gln325, Gln42, and Asp38) important for the binding of SARS-CoV-2 spike to ACE2. Lime, pale green, mint, and violet dashed lines in bottom picture represent hydrogen bonds, van der Waals bonds, Pi-Donor hydrogen bonds, and Pi-Alkyl bonds, respectively.