Table 4.
Summary of the predicted effects of inhibitors on virus infection parameters using the thermodynamic equilibrium model.
| Virus parameters | Inhibitor action | Inhibitor parameters | Probability, p1, of initial infection of the host by a single virion in the mucus | ID50 (virions or viral RNA copies) |
|---|---|---|---|---|
| Virus with Ka_virus_T = 1015 M−1 (Figure 3b) | None | [I] = 0 μM | 4.9 × 10−5 | 1.4 × 104 |
| Heparin blocks RBD of SGP with low affinity (Figure 1c) | [I] = 2.1 μM with KVI = 1.22 × 10−8 M | 1.6 × 10−5 | 4.3 × 104 | |
| Heparin blocks RBD of SGP with high affinity (Figure 1c) | [I] = 2.1 μM with KVI = 0.73 × 10−10 M | 1.4 × 10−7 | 4.9 × 106 | |
| SARS-CoV-2 virion with Ka_virus_T = 3.53 × 1017 M−1 (Figure 4) | None | [I] = 0 μM | 5.0 × 10−5 | 1.39 × 104 |
| Heparin at measured IC50 (33 μg/cm3) blocks RBD of SGP with high affinity (Figure 1c) | [I] = 2.1 μM (IC50) with KVI = 0.73 × 10−10 M | 2.5 × 10−5 | 2.77 × 104 | |
| Heparin at very high dose (1,000 μg/cm3) blocks RBD of SGP with high affinity (Figure 1c) | [I] = 62.5 μM with KVI = 0.73 × 10−10 M | 1.6 × 10−6 | 4.34 × 105 | |
| ZnOT:SARS-CoV-2 complex with Ka_virus_T = 5.76 × 1012 M−1 (Figure 4) | ZnOT attached to virion (Figure 1h) | Assume irreversible binding of ZnOT | 1.6 × 10−5 | 4.39 × 104 |
| ZnOT attached to virion and heparin at measured IC50 (33 μg/cm3) blocks RBD of SGP with high affinity (Figure 1j) | [I] = 2.1 μM (IC50) with KVI = 0.73 × 10−10 M | 8.2 × 10−10 | 8.49 × 108 | |
| SARS-CoV-2 virion with FB = 1 (Figure 5) | None | 5.0 × 10−5 | 1.39 × 104 | |
| FL-101 inhibits viral main protease Mpro (Figure 1l) | [I] = 20 μM with Ki = 1.6 × 10−5 M, α = 4,2. | 2.6 × 10−5 | 2.65 × 104 | |
| FL-166 inhibits viral main protease Mpro (Figure 1l) | [I] = 20 μM with Ki = 4.0 × 10−8 M, α = 1.8. | 1.2 × 10−7 | 5.85 × 106 | |
| FL-166 at double concentration inhibits viral main protease Mpro (Figure 1l) | [I] = 40 μM with Ki = 4.0 × 10−8 M, α = 1.8. | 5.9 × 10−8 | 1.17 × 107 |