Table 4.
The binding energy of top eight compounds.
| CAS | Molecule name | Molecular formula | MW | SARS-CoV-2 3CL docking score (kcal/mol) | ACE2 docking score (kcal/mol) |
|---|---|---|---|---|---|
| 117-39-5 | Quercetin | C15H10O7 | 302.25 | −7.5 | −8.4 |
| 520-18-3 | Kaempferol | C15H10O6 | 286.25 | −7.6 | −8.2 |
| 83-46-5 | Beta-sitosterol | C29H50O | 414.79 | −7.7 | −8.3 |
| 83-48-7 | Stigmasterol | C29H48O | 412.77 | −7.0 | −8.2 |
| 480-19-3 | Isorhamnetin | C16H1207 | 316.28 | −7.2 | −8.2 |
| 491-67-8 | Baicalein | C15H10O5 | 270.25 | −7.8 | −8.2 |
| 480-41-1 | Naringenin | C15H12O5 | 272.27 | −7.7 | −7.9 |
| 485-72-3 | Formononetin | C16H12O4 | 268.28 | −7.2 | −7.5 |
| 192725-17-0 | Lopinavir | C37H48N4O5 | 628.80 | −8.0 | −8.2 |
| 1809249-37-3 | Remdesivir | C27H35N6O8P | 602.58 | −7.6 | −7.9 |
| 155213-67-5 | Ritonavir | C37H48N6O5S2 | 720.96 | −7.8 | −8.5 |