Table 5 The binding energy information of the top ten target genes and their most stable binding compounds
Targets | PDB ID | UniProt ID | Center Coordinates | Compounds Name | Ingredient ID | Affinity (kcal/mol) |
|---|---|---|---|---|---|---|
CDK1 | 6GU7 | P06493 | 18.406,39.196,20.883 | Tenacissoside L | HBIN045886 | -10.7 |
PTGS2 | 5IKR | P35354 | 33.269,23.356,70.092 | Marsdekoiside | HBIN034512 | -10.3 |
VEGFA | 1BJ1 | P15692 | 21.648,-28.606,2.002 | Tenacissoside J | HBIN045873 | -8.9 |
STAT3 | 6NUQ | P40763 | -2.228,19.134,24.624 | Taraxasterol | HBIN045530 | -8.5 |
EGFR | 4WD5 | P00533 | -3.47,37.002,16.281 | Taraxasterol | HBIN045530 | -8.4 |
HSP90AA1 | 7UR3 | P07900 | -1.455,-14.041,0.109 | Taraxasterol | HBIN045530 | -8.4 |
JUN | 5FV8 | P05412 | 31.631,7.991,10.901 | Tenacissoside J | HBIN045873 | -8.1 |
ESR1 | 1A52 | P03372 | 15.306,26.234,-45.16 | Tenacissoside L | HBIN045886 | -8.1 |
AR | 5CJ6 | P10275 | 6.786,27.71,11.101 | Tenacissoside J | HBIN045873 | -8.0 |
HDAC1 | 6Z2J | Q13547 | 215.989,215.989,222.46 | Taraxasterol | HBIN045530 | -7.9 |