Table 3 Binding energies of 19 main compounds and positive control drug to two potential targets
No. | Mol ID | Molecule Name | 3CL (kcal/mol) | ACE2 (kcal/mol) |
|---|---|---|---|---|
1 | MOL000098 | quercetin | −6.3 | −7.9 |
2 | MOL000006 | luteolin | −6.8 | −8 |
3 | MOL000422 | kaempferol | −6.8 | −7.6 |
4 | MOL004328 | naringetol | −6.7 | −7.7 |
5 | MOL000358 | β-sitosterol | −7.5 | −7.9 |
6 | MOL004908 | glabridin | −7.2 | −7.9 |
7 | MOL012922 | l-stepholidine | −6.7 | −7.7 |
8 | MOL000449 | stigmasterol | −7.8 | −8.3 |
9 | MOL004841 | licochalcone B | −6.2 | −7.2 |
10 | MOL006594 | ephedrine | −4.9 | −6 |
11 | MOL006637 | pseudoephedrine | −4.9 | −5.7 |
12 | MOL010921 | estrone | −8.8 | −9.7 |
13 | MOL009189 | methylephedrine | −4.5 | −5.4 |
14 | MOL009194 | (+)-N-Methylpseudoephedrine | −4.8 | −5.4 |
15 | MOL005017 | phaseol | −7.2 | −8.3 |
16 | MOL007207 | (R)-coclaurine | −6.4 | −7.3 |
17 | MOL002311 | glycyrol | −6.9 | −8.4 |
18 | MOL005573 | genkwanin | −6.6 | −7.5 |
19 | MOL000492 | cianidanol | −6.8 | −7.9 |
20 | Positive control | Hydroxychloroquine | −5.6 | −6.1 |