Table 3.
The binding energy and interacting amino acid residues of active component with core proteins related to breast cancer.
| Ligand | Receptor |
Binding energy (kj/mol） | Interaction |
Amino acid residues | ||||
|---|---|---|---|---|---|---|---|---|
| Target protein | Gene | UniProt ID | PDB ID | Type | Number | |||
| 3-Thiazolidinecarboxylic acid, 4-(acetyloxy)-2-(1,1-dimethylethyl)-, phenylmethyl ester, 1-oxide, [1R-(1.alpha., 2.beta.,4.beta.)]- | Tyrosine-protein kinase JAK1 | JAK1 | P23458 | 6SM8 | −6.5 | hydrogen bond | 3 | SER-963, GLU966 |
| Signal transducer and activator of transcription 3 | STAT3 | P40763 | 6TLC | −6.9 | hydrogen bond | 2 | GLN-361 | |
| Mitogen-activated protein kinase 14 | MAPK14 | Q16539 | 5ETI | −6.0 | hydrogen bond | 2 | ARG-53, ARG-173 | |
| Tyrosine-protein kinase JAK2 | JAK2 | O60674 | 6E2Q | −5.8 | hydrogen bond | 2 | LYS-253, ASN-311 | |
| Tyrosine-protein kinase JAK3 | JAK3 | P52333 | 4V0G | −7.6 | hydrogen bond | 3 | ARG-953, ASP-967, LYS-855 | |
| Phenylacetic acid, dodec-9-ynyl ester | Focal adhesion kinase 1 | PTK2 | Q05397 | 6I8Z | −6.3 | hydrogen bond | 1 | CYS-502 |
| Tyrosine-protein phosphatase non-receptor type 11 | PTPN11 | Q06124 | 3B7O | −4.9 | hydrogen bond | 3 | ARG-465, GLN-510 | |
| Insulin-like growth factor I | IGF1R | P05019 | 3D94 | −7.4 | hydrogen bond | 1 | LYS-1003 | |
| Proto-oncogene tyrosine-protein kinase Src | SRC | P12931 | 2BDF | −6.4 | hydrogen bond | 1 | SER-345 | |
| Tyrosine-protein kinase Lck | LCK | P06239 | 2OF2 | −5.8 | hydrogen bond | 1 | THR-316 | |
| RAC-alpha serine/threonine-protein kinase | AKT1 | P31749 | 3O96 | −7.4 | hydrogen bond | 1 | TRP-80 | |
| Epidermal growth factor receptor | EGFR | P00533 | 3IKA | −6.3 | hydrogen bond | 1 | THR-854 | |
| 2-Pyrazoline-3-carboxylic acid, 5-hydroxy-1-(4-methylbenzoyl)-5-phenyl-, methyl ester | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | PIK3CA | P42336 | 6OAC | −7.6 | hydrogen bond | 2 | ASN-457, THR-679 |
| Signal transducer and activator of transcription 5A | STAT5A | P42229 | 6MBZ | −7.9 | hydrogen bond | 2 | ARG-493 | |
| 3-Caren-10-al | MAP kinase-activated protein kinase 3 | MAPK3 | Q16644 | 2ZOQ | −6.2 | hydrogen bond | 1 | LYS-224 |
| beta-Terpinyl acetate | Tyrosine-protein kinase Fyn | FYN | P06241 | 2MRK | −5.1 | hydrogen bond | 1 | TYR-213 |
| Sericealactone | Mitogen-activated protein kinase 1 | MAPK1 | P28482 | 6G54 | −7.0 | hydrogen bond | 1 | MET-108 |
| Transcription factor Jun | JUN | P05412 | 5T01 | −6.6 | hydrogen bond | 2 | DC-34, DG-8 | |
| Bicyclo [4.4.0]dec-5-ene, 1,5-dimethyl-3-hydroxy-8-(1-methylene-2-hydroxyethyl-1)- | Estrogen receptor | ESR1 | P03372 | 5AAV | −7.9 | hydrogen bond | 2 | LEU-387, ARG-394 |