Table 1.
Root mead square deviation (RMSD), predicted ΔGbind, enzymatic inhibition, and activity against SARS-CoV-2 in Vero cells of 1–6.
| Peptide | RMSD (Å) | ΔGbind (kcal/mol) | Inhibition a (%) | Antiviral Activity (EC50, µM) b | Cytotoxicity (µM) | ||
|---|---|---|---|---|---|---|---|
| UC-1074 | UC-1075 | Cell Morphology (MCC) c | Cell Growth (CC50) d | ||||
| AT1001 (1) | 0.000 | −106.26 | 27.7 ± 0.2 | >20 | >20 | 100 | 82.5 ± 6.2 |
| 2 | 0.864 | −112.34 | 27.1 ± 0.5 | ≥17.6 ± 2.4 | >20 | 100 | 83.0 ± 17.0 |
| 3 | 0.664 | −109.41 | 27.4 ± 1.1 | >20 | >20 | 100 | 81.8 ± 2.1 |
| 4 | 0.696 | −105.79 | 26.2 ± 0.3 | ≥20 | >20 | 100 | 74.9 ± 4.9 |
| 5 | 0.614 | −95.86 | 27.0 ± 1.1 | >20 | >20 | 100 | 75.0 ± 2.2 |
| 6 | 1.081 | −80.38 | 25.0 ± 0.5 | ≥20 | >20 | 100 | 77.4 ± 0.7 |
| Remdesivir | - | - | - | 0.89 ± 0.44 | 1.06 ± 0.44 | 100 | 70.6 ± 4.9 |
a Relative to concentration range: 0.1–1 µM16. 50% of inhibition was observed for calpeptin. b Effective concentration required to reduce virus plaque formation by 50%. Virus input was 100 CID50. c Minimum cytotoxic concentration that causes a microscopically detectable alteration of cell morphology. d Cytotoxic concentration required to reduce cell growth by 50%.