Table 3.
Molecular docking results.
| Target | PDB ID | Compound name | PubChem CID | Affinity (kcal/mol) |
|---|---|---|---|---|
| NFKB1 | 1SVC | Psoralen | 6199 | -6.11 |
| Tectochrysin | Positive control | -6.23 | ||
| AKT1 | 6HHG | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl) chromone (chromone O) | 14604081 | -8.8 |
| GT4 | Positive control | -9.01 | ||
| JUN | 5FV8 | cis-Ferulic acid | 1548883 | -4.25 |
| Dimethylcaffeic acid | 717531 | -4.23 | ||
| JNK-IN-8 | Positive control | -6.01 | ||
| CA2 | 3 DC3 | Caffeate | 1549111 | -5.7 |
| Protocatechuic acid | 72 | -5.62 | ||
| Karenzu DK2 | 8433 | -6.33 | ||
| AZM | Positive control | -5.86 | ||
| CREB1 | 5ZKO | Wogonin | 5281703 | -3.75 |
| 666-15 | Positive control | -2.03 | ||
| EP300 | 4PZS | cis-Ferulic acid | 1548883 | -5.47 |
| Vanillin | 1183 | -6.26 | ||
| ACO | Positive control | -4.7 | ||
| RELA | 1NFI | 3-Epioleanolic acid | 11869658 | -6.78 |
| Tormentic acid | 73193 | -6.29 | ||
| β-Amyrenyl acetate | 345510 | -7.56 | ||
| Ursolic acid | 49867942 | -7.58 | ||
| Oleanolic acid | 49867939 | -7.61 | ||
| Dihydroartemisinin | Positive control | -5.19 | ||
| STAT1 | 1YVL | Dimethylcaffeic acid | 717531 | -5.58 |
| Daidzein dimethyl ether | 136419 | -4.56 | ||
| Glazarin | 746449 | -5.42 | ||
| Fludarabine | Positive control | -2.21 | ||
| CDK2 | 2IW8 | 3,4-Methylenedioxy-10-hydroxy aristololactam | 5319620 | -7.99 |
| 4SP | Positive control | -7.58 | ||
| ABCB1 | 6UJN | Formononetin | 10378473 | -7.19 |
| Daidzein dimethyl ether | 136419 | -7.26 | ||
| Tepotinib | Positive control | -6.53 | ||
| CA1 | 1AZM | 7-Methoxy-2-methylisoflavone | 354368 | -7.18 |
| AZM | Positive control | -5.7 | ||
| CA6 | 3FE4 | Scopoletin | 5280460 | -5.81 |
| Sinapic acid | 54710960 | -5.63 | ||
| Zonisamide | Positive control | -8 |