Table 7.
Binding affinity of the tested compounds (best poses) towards lanosterol-14α-demethylase.
| ID | BA (kcal/mol) | H-Bonds: Best Pose Interaction(s) with Lanosterol-14α-demethylase | |
|---|---|---|---|
| AA Residue(s) of Target | Interacting Atom(s) of the Ligand (#atom) | ||
| 2 | −5.4 | Asn440 | Oxygen (#6) |
| 3a | −8.1 | Asn440 | Nitrogen (#2) |
| 3b | −7.9 | N/A | N/A(N/A) |
| 3c | −7.9 | Asn440 | Nitrogen (#2) |
| 3d | −8.4 | N/A | N/A(N/A) |
| 3e | −8.4 | Met508 | Nitrogen (#2) |
| 3f | −8.0 | Asn440 | Nitrogen (#2) |
| 3g | −7.6 | Asn440 | Nitrogen (#2) |
| 3h | −7.6 | Asn440 | Nitrogen (#2) |
| 5 | −7.4 | Tyr460 Ser436 | Hydrogen (#16) Oxygen (#6) |
| 6a | −9.5 | Ile304 | Hydrogen (#22) |
| 6b | −8.8 | N/A | N/A(N/A) |
| 6c | −8.8 | N/A | N/A(N/A) |
| 6d | −10.1 | N/A | N/A(N/A) |
| 6e | −10.3 | N/A | N/A(N/A) |
| 8 | −9.4 | Asn440 | Oxygen (#6) |
| 9a | −10.0 | N/A | N/A(N/A) |
| 9b | −10.3 | His468 | Nitrogen (#2) |
| 9c | −10.2 | N/A | N/A(N/A) |
| 9d | −11.2 | N/A | N/A(N/A) |
| 9e | −11.4 | N/A | N/A(N/A) |
| 10 | −4.6 | Asn440 | Oxygen (#6) |
| 11 | −6.9 | N/A | N/A(N/A) |
| Flu | −7.6 | Thr311 | Nitrogen (#8) |
| Ket | −10.0 | N/A | N/A(N/A) |
N/A: Not available/assigned; #atom: Atoms numbering; Bold values: The best binding affinities (similar to or higher than those of the reference compounds).