Table 4.
Docking results of selected phytocompounds against estrogen receptor β (PDB ID: 3OMQ)
| Compound (PubChem ID) | Docking score (kcal/mol) | Glide energy (kcal/mol) | Hydrogen bond interactions | Distance (Å) D-H...A |
|---|---|---|---|---|
| Methyl stearate (8201) | −8.85 | −49.59 | LYS 401 (N)… OUNK 999 | 3.1 |
| Octadecanoic acid (445639) | −8.73 | −49.49 | UNK 999 (O)… O GLU (305) | 2.4 |
| 3-hydroxy-.beta.-damascone (5366075) | −7.49 | −34.82 | UNK 999 (O)…O GLU (305) | 2.9 |
| 6-methoxy-2-benzoxazoline (10772) | −5.01 | −26.95 | UNK (ð)… (ð) PHE(356) UNK 999 (N)…O LEU (339) |
3.1 |
| Benzoic acid (243) | −6.10 | −29.07 | UNK 999 (O)…O LUE (339) UNK 999 (O)…O GLU (305) ARG 346 (N)…O UNK (999) |
3.0 2.4 2.8 |
| Cocrystal 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol | −7.52 | −41.62 | UNK 999 O…O LEU (339) UNK (ð)… (ð) PHE(356) |
2.9 |
| Estradiol-17β | −11.85 | −52.33 | UNK (O)...O Glu305 UNK (O)...N His475 |
2.4 2.9 |