Table 4 The docking results of top-ranked 5 compounds towards RORA
Compound | Docking score (kcal/mol) | H-Bond interactions | Hydrophobic interactions |
|---|---|---|---|
Stigmasterol | − 11.6 | GLN289 | TRP320, CYS323, ILE327, VAL364, PHE365, MET368, VAL379, PHE391, LEU394, CYS396, PHE399, VAL403, HIS484, LYS487 |
beta-sitosterol | − 11.2 | GLN289 | TRP320, CYS323, ILE327, ALA330, VAL364, PHE365, MET368, VAL379, PHE391, LEU394, CYS396, PHE399, VAL403, HIS484, LYS487 |
sitosterol | − 11.2 | GLN289 | TRP320, CYS323, ILE327, ALA330, VAL364, PHE365, MET368, VAL379, PHE391, LEU394, CYS396, PHE399, VAL403, HIS484, LYS487 |
Euchrenone | − 10.6 | ASP382 | CYS323, ILE327, ALA330, VAL364, PHE365, ARG367, ALA371, PHE399, ILE400, VAL403 |
Kanzonol B | − 9.5 | GLN289, LYS326 | LYS326, ILE327, PHE365, PHE391, PHE399, ILE400, VAL403 |