Table 4.
The binding details of polyphenols present in Geranii Herba (Geraniaceae) with glucose-regulated protein 78 (GRP78).
| Ligand | Protein PDB ID |
Binding Amino Acid Residues | Binding Energy (kcal/mol) |
Inhibition Constant μM |
VDW_HB Desolv_Energy (kcal/mol) |
Ligand Efficiency |
|---|---|---|---|---|---|---|
| Corilagin | GRP78(5E84) | GLU427/O, VAL429/HN, SER452/HN, THR458/O, LYS460/HN | −4.39 | 606.67 | −8.32 | 0.10 |
| Ellagic acid | GRP78(5E84) | GLU427/OE2, VAL429/HN, GLY430/O, THR458/O, LYS460/HN | −6.47 | 18.05 | −7.24 | 0.29 |
| Gallic acid | GRP78(5E84) | GLU427/HN, THR458/O, LYS460/HN/O | −3.19 | 4.45 (mM) | −3.42 | 0.27 |
| Geraniin | GRP78(5E84) | GLY430/HN, SER452/HN, THR456/O, THR458/O | −9.55 | 100.03 (nM) | −10.38 | 0.34 |
| Kaempferitrin | GRP78(5E84) | GLU427/O, SER452/HN, THR458/HN/O, LYS460/HN | −4.36 | 639.8 | −8.0 | 0.11 |
| Kaempferol 7-O-rhamnoside | GRP78(5E84) | GLU427/O, LYS435/O, THR458/O, LYS460/HN | −5.45 | 100.92 | −7.91 | 0.18 |
| Kaempferol | GRP78(5E84) | GLU427/OE1, GLY430/HN, THR458/O, LYS460/HN | −6.27 | 25.23 | −7.4 | 0.30 |
| Protocatechuic acid | GRP78(5E84) | GLU427/HN, THR458/O, LYS460/O | −3.78 | 1.68 (mM) | −3.33 | 0.24 |
| Quercetin | GRP78(5E84) | GLU427/OE1, GLY430/HN/O, THR458/O, LYS460/HN | −5.52 | 90.35 | −6.98 | 0.25 |