Table 3.
Binding ability of key targets and corresponding compounds.
| Target | PDB ID | Ligands | deltaG (kcal/mol) |
|---|---|---|---|
| CSNK2A1 | 1NA7 | Quercetin | -8.7 |
| GSK3B | 1Q5K | Quercetin | -8.6 |
| EGFR | 1IVO | Quercetin | -8.2 |
| GSK3B | 1Q5K | (+)-Eudesmin | -7.7 |
| ESR2 | 4J26 | Quercetin | -7.7 |
| GSK3B | 1Q5K | Coniferin | -7.6 |
| APP | 1AAP | Quercetin | -7.5 |
| GSK3B | 1Q5K | Clausarin | -7.4 |
| ESR1 | 1A52 | (9Z,12E)-12-Nitrooctadeca-9,12-dienoic acid | -7.4 |
| EGFR | 1IVO | Coniferaldehyde glucoside | -7.4 |
| CSNK2A1 | 1NA7 | (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | -7.2 |
| APP | 1AAP | Caffeic acid | -6.8 |
| ESR2 | 4J26 | Caffeic acid | -6.4 |
| GSK3B | 1Q5K | Isofraxidin | -6.4 |
| ESR1 | 1A52 | Caffeic acid | -6.3 |
| EGFR | 1IVO | Isofraxidin | -6.3 |
| ESR2 | 4J26 | 4-Hydroxycinnamic acid | -6.3 |
| PAK1 | 3FXZ | Ciwujiatone | -6.2 |
| ESR2 | 4J26 | Ferulic acid | -6.2 |
| ESR1 | 1A52 | 4-Hydroxy-3-methoxycinnamaldehyde | -6.1 |
| ESR1 | 1A52 | 4-Hydroxycinnamic acid | -6.1 |
| CFTR | 1XMI | Ciwujiatone | -6.1 |
| EGFR | 1IVO | Caffeic acid | -6.1 |
| ESR2 | 4J26 | 4-Hydroxy-3-methoxycinnamaldehyde | -6.1 |
| ESR2 | 4J26 | Ethyl gallate | -6.1 |
| ESR2 | 4J26 | Salicylic acid | -6.1 |
| ESR2 | 4J26 | 3,4-Dihydroxybenzoic acid | -6.0 |
| GSK3B | 1Q5K | 4-Hydroxy-3-methoxycinnamaldehyde | -6.0 |
| APP | 1AAP | Ferulic acid | -5.9 |
| NTRK1 | 1HE7 | Ciwujiatone | -5.9 |
| EGFR | 1IVO | (9Z,12E)-12-Nitrooctadeca-9,12-dienoic acid | -5.9 |
| EGFR | 1IVO | 4-Hydroxy-3-methoxycinnamaldehyde | -5.8 |
| EGFR | 1IVO | Ferulic acid | -5.7 |
| APP | 1AAP | 4-Hydroxy-3-methoxycinnamaldehyde | -5.4 |
| EGFR | 1IVO | Sesamol | -5.4 |