Table 5.
Molecular docking binding affinities for antifungal targets.
| No | Est. Binding Energy (kcal/mol) CYP51 of C. albicans PDB ID: 5V5Z |
Binding Affinity Score CYP51 of C. albicans PDB ID: 5V5Z |
I-H | Residues CYP51 of C. albicans PDB ID: 5V5Z |
|---|---|---|---|---|
| 17 4a | −3.15 | −15.18 | - | - |
| 4 4b | −8.14 | −27.22 | 1 | Tyr132 |
| 13 4c | −7.15 | −26.02 | 1 | Tyr132 |
| 5 4d | −10.89 | −31.08 | - | HEM601 (ionizable) |
| 14 4e | −4.18 | −15.21 | - | |
| 2 4i | −3.15 | −13.57 | - | - |
| 12 4g | −9.66 | −29.47 | 1 | Tyr132 |
| 15 4h | −10.14 | −30.25 | - | HEM601 (ionizable) |
| 2 4i | −3.15 | −13.57 | - | - |
| 18 5a | −5.12 | −20.96 | - | - |
| 19 5b | −1.14 | −6.29 | - | - |
| 7 5c | −5.16 | −20.85 | 1 | Tyr118 |
| 11 5d | −5.17 | −21.30 | - | - |
| 8 5f | −11.13 | −32.56 | 1 | Tyr132 HEM601 (ionizable, pi) |
| 1 5h | −6.68 | −24.79 | - | - |
| 3 5i | −8.74 | −27.58 | 1 | Tyr64 |
| 9 5j | −8.14 | −26.97 | 1 | Tyr64 |
| 10 5k | −6.25 | −23.88 | 1 | Tyr118 |