Table 3.
Summary of BRET-based SARS-CoV-2 Mpro inhibition assay and DeepPurpose results.
| Library | Drugs | Determined EC50 (μM) |
Predicted IC50 (μM) |
Blind Docking Score (kcal/mol) | Calculated Affinity (Kd) from Blind Docking Score (μM) | |
|---|---|---|---|---|---|---|
| e-Drug3D-lib | 1 | Ciclesonide (CS) | Not determined | 6.4 | −11.35 | 0.00469 |
| 2 | Losartan (LT) | 260.05 ± 88.60 | 9.11 | −9.14 | 0.196 | |
| 3 | Telmisartan (TM) | Not determined | 3.67 | −8.72 | 0.399 | |
| Drugs-lib | 1 | Flezelastine | Not tested | 2.04 | −10.29 | 0.0281 |
| 2 | Hesperidin (HP) | Not determined | 8.37 | −10.98 | 0.00876 | |
| 3 | Niceverine | Not tested | 3.4 | −9.62 | 0.0872 | |
| NP-lib | 1 | NP1 | 901.1 ± 10.60 | 23.19 | −10.43 | 0.0222 |
| 2 | NP2 | 124.8 ± 207.5 | 3.45 | −10.84 | 0.0111 | |
| 3 | NP3 | Not tested | 7.73 | −10.28 | 0.0286 | |