Table 2.
The selected compounds and the identified crystal structures of LXRα (LBD) (PDBID 5AVI) and LXRβ (LBD) (PDBID 5HJP) for the MD studies and Glide XP docking scores for the ligands with receptors.
| Compound | Compound structure | Receptor chosen | Docking score | |
|---|---|---|---|---|
| Vitamin D3 | 1α,20S(OH)2D3 |
|
LXRα (5AVI) | − 11.63 |
| LXRβ (5HJP) | − 12.144 | |||
| 1α,25(OH)2D3 |
|
LXRα (5AVI) | − 11.466 | |
| LXRβ (5HJP) | − 11.226 | |||
| 20S(OH)D3 |
|
LXRα (5AVI) | − 10.918 | |
| LXRβ (5HJP) | − 12.017 | |||
| 25(OH)D3 |
|
LXRα (5AVI) | − 10.936 | |
| LXRβ (5HJP) | − 11.705 | |||
| Lumisterol | 20R,22R(OH)2L3 |
|
LXRα (5AVI) | − 11.366 |
| LXRβ (5HJP) | − 13.028 | |||
| 20S(OH)L3 |
|
LXRα (5AVI) | − 9.825 | |
| LXRβ (5HJP) | − 10.632 |