Table 2.
Docking studies of aloperine and core targets (kcal/mol)
| Targets | PBDID | Residue involved in H bonding | Docking score (kcal/mol) | Combination type | Center grid box size | ||
|---|---|---|---|---|---|---|---|
| X center | Y center | Z center | |||||
| ALB | 4OR0 | ALA-209 A, ALA-212 A, LEU-326 A, LEU-346 A, LEU-330 A, LYS-350 A, VAL-481 A | -8.6 | Hydrophobic interactive | 47.467 | 53.4 | 44.5 |
| AKT1 | 6HHG | TRP-80 A, THR-82 A, VAL-270 A, ASP-292 A, TYR-272 A | -8.0 |
Hydrogen bonds, Hydrophobic interactive, Salt bridges |
30.678 | 29.283 | 33.467 |
| IL-6 | GLU-94 A, VAL-95 A, VAL-95 A, PRO-138 A, ASN-143 A | -6.1 | Hydrophobic Interactions | 41.328 | 42.289 | 25.95 | |
| EGFR | 8A2B | LYS-745 A, MET-766 A, LEU-788 A, THR-790 A, GLY-857 A, ASP-855 A | -8.0 |
Hydrogen bonds, Hydrophobic interactive, Salt bridges |
28.144 | 19.038 | 18.211 |