Table 5.
Binding information for curcumin and docking of the hub target molecules
|
Hub targets
|
Binding energy (kcal/mol)
|
Hydrogen bonds
|
Hydrogen bonds, lengths
|
||||||
| ESR1 | -6.3 | Ala307 (A) | Gly366 (A) | Ser305 (A) | 2.82Å | 3.06Å | 2.95Å | 3.47Å | |
| EGFR | -7.8 | Lys745 (A) | 3.31Å | ||||||
| CYP3A4 | -8.4 | - | - | ||||||
| MAPK14 | -7.9 | Lys53 (A) | 3.22Å | ||||||
| CYP1A2 | -9.5 | Arg108 (A) | Arg456 (A) | 3.15Å | 3.15Å | ||||
| CYP2B6 | -9.3 | Arg98 (A) | 2.95Å | 2.96Å | |||||
ESR1: Estrogen receptor 1; EGFR: Epidermal growth factor receptor; CYP3A4: Cytochrome P450 family 3 subfamily A member 4; MAPK14: Mitogen-activated protein kinase 14; CYP1A2: Cytochrome P450 family 1 subfamily A member 2; CYP2B6: Cytochrome P450 family 2 subfamily B member 6.