Table 2 Comparison of binding energy of molecular docking Autodock-Vina, and DS
Protein | Compound | Structure | Vina(kcal·mol-1) | RMSD | DS(LibDockScore) | Hydrogen bond interaction | Hydrophobic interaction |
|---|---|---|---|---|---|---|---|
NFATc1(5SVE) | biochanin A |
| -6.2 | 1.801 | 93.5059 | HIS:281,ASN:150 | PHE:160,LEU:156,ARG:122,ARG:254 |
ERK(5UMO) | biochanin A |
| -5.2 | 1.459 | 79.1663 | MET:36,LYS:53,ALA:65,LYS:149,SER:151 | LYS:52 |
JNK(3O2M) | biochanin A |
| -8.1 | 1.059 | 87.5592 | TYR:230 | THR:255 |
NF-kB(1RAM) | biochanin A |
| -5.4 | 2.911 | 87.2753 | ARG:84,ASP:153,ALA:156,ASP:80 | LYS:79,PRO:82 |
P38(6Y4T) | biochanin A |
| -4.4 | 1.465 | 93.1559 | MET:109,ALA:111 | TYR:35,VAL:38,ALA:51,LYS:53,ALA:157 |
c-fos(2WT7) | biochanin A |
| -9.4 | 1.477 | 102.319 | DA:6,PO:41,017,ARG:158 | DG:5,CYS:154,ARG:155,ARG:256 |
