Table 4 Binding affinity of compounds with targets of antifungal activity
No | Compounds | Affinity (kcal/mol⁻¹) | ||
|---|---|---|---|---|
A. niger | A. flavus | P. chrysogenum | ||
(PDB.ID: 4za5) | (PDB.ID: 6g9v) | (PDB.ID: 1m7g) | ||
1 | 10a | −10.3 | −9.0 | −9.7 |
2 | 10b | −16.1 | −9.3 | −10.5 |
3 | 10c | 7.6 | −9.2 | −9.0 |
4 | 10d | 7.1 | −8.8 | −9.6 |
5 | 10e | 7.0 | −8.8 | −8.9 |
6 | 11 | −11.5 | −8.1 | −8.8 |
7 | 12 | −13.6 | −9.5 | −9.0 |
8 | 1 | −9.3 | −6.7 | −7.7 |
9 | 3a | −11.4 | −8.8 | −8.9 |
10 | 3b | −13.7 | −9.7 | −10.3 |
11 | 3c | −10.3 | −8.7 | −8.3 |
12 | 3d | −11.1 | −8.5 | −8.0 |
13 | 3e | −11.7 | −8.6 | −8.0 |
14 | 3f | −11.1 | −8.8 | −8.6 |
15 | 3g | −13.5 | −8.2 | −8.6 |
16 | 3h | −10.9 | −8.7 | −9.9 |
17 | 5 | −11.5 | −6.8 | −7.7 |
18 | 6 | −10.2 | −8.1 | −8.8 |
19 | 7 | −10.1 | −8.4 | −10.2 |
20 | 8 | −10.4 | −8.0 | −8.7 |
21 | Fluconazole | −10.7 | −6.6 | −6.2 |