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. 2021 Apr 13;11:8002. doi: 10.1038/s41598-021-87061-w

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 graphic file with name 41598_2021_87061_Figa_HTML.gif LXRα (5AVI) − 11.63
LXRβ (5HJP) − 12.144
1α,25(OH)2D3 graphic file with name 41598_2021_87061_Figb_HTML.gif LXRα (5AVI) − 11.466
LXRβ (5HJP) − 11.226
20S(OH)D3 graphic file with name 41598_2021_87061_Figc_HTML.gif LXRα (5AVI) − 10.918
LXRβ (5HJP) − 12.017
25(OH)D3 graphic file with name 41598_2021_87061_Figd_HTML.gif LXRα (5AVI) − 10.936
LXRβ (5HJP) − 11.705
Lumisterol 20R,22R(OH)2L3 graphic file with name 41598_2021_87061_Fige_HTML.gif LXRα (5AVI) − 11.366
LXRβ (5HJP) − 13.028
20S(OH)L3 graphic file with name 41598_2021_87061_Figf_HTML.gif LXRα (5AVI) − 9.825
LXRβ (5HJP) − 10.632