Table 3.
Molecular docking scores of 7a-e, the hACE2 natural ligand angiotensin II, its inhibitor MLN-4760, and the spike entrance blocker CBDA.
| Ligands | Smile and CID | hACE2 docking score (Kcal/mol) | Spike docking score (Kcal/mol) |
|---|---|---|---|
| 7a | [O-][N+](=O)c1ccc(cc1)/C = N/c1c(nc2n1cccn2)c1ccccc1 | −9.1 | −7,3 |
| 7b | [O-][N+](=O)c1cccc(\C = N\c2c(nc3ncccn23)-c2ccccc2)c1 | −8.9 | −6.6 |
| 7c | [O-][N+](=O)c1ccccc1\C = N\c1c(nc2ncccn12)-c1ccccc1 | −8.7 | −6.2 |
| 7d | Clc1ccccc1\C = N\c1c(nc2ncccn12)-c1ccccc1 | −8.7 | −6.7 |
| 7e | Oc1ccccc1\C = N\c1c(nc2ncccn12)-c1ccccc1 | −8.7 | −6.5 |
| angiotensin II | 172198 | −9.2 | – |
| MLN-4760 | 448281 | −7.3 | – |
| CBDA | 160570 | – | −5.7 |