Table 1.
Molecular docking results of LB and DPP‐IV, FFAR1, GK, GLP‐1R
| Targets | ‐cDocker energy | Bond length | Acting force | From | To |
|---|---|---|---|---|---|
| DPP‐IV | 25.4087 | 2.85493 | Hydrogen Bond | B:LYS523:HE1 | LB:O16 |
| 2.37264 | Hydrogen Bond | LB:H34 | B:GLN586:O | ||
| 2.49159 | Hydrogen Bond | LB:H39 | B:GLY424:O | ||
| 5.30472 | Hydrophobic | LB | B:PRO426 | ||
| GK | 31.0388 | 4.78337 | Electrostatic | A:ARG205:NH1 | LB:O17 |
| 2.69057 | Hydrogen Bond | A:ARG205:HE | LB:O17 | ||
| 2.58088 | Hydrogen Bond | A:ARG205:HH12 | LB:O22 | ||
| 1.74203 | Hydrogen Bond | A:ARG205:HH21 | LB:O17 | ||
| 2.19633 | Hydrogen Bond | A:ARG205:HH22 | LB:O22 | ||
| 2.9287 | Hydrogen Bond | A:ASN305:HD22 | LB:O18 | ||
| 2.31156 | Hydrogen Bond | A:HIS352:HE2 | LB:O16 | ||
| 2.10915 | Hydrogen Bond | A:GLY448:HN | LB:O17 | ||
| 2.45706 | Hydrogen Bond | A:VAL447:HA | LB:O17 | ||
| 2.66581 | Hydrogen Bond | LB:H42 | A:ALA94:O | ||
| 5.39622 | Hydrophobic | LB | A:ALA94 | ||
| GLP‐1R | 40.4163 | 1.7705 | Hydrogen Bond | A:THR29:HT3 | LB:O16 |
| 3.09601 | Hydrogen Bond | LB:H43 | A:TRP87:O | ||
| 2.33015 | Hydrogen Bond | LB:H43 | A:LEU89:O | ||
| 2.80355 | Hydrogen Bond | A:THR29:HB | LB:O16 | ||
| 2.6848 | Hydrogen Bond | LB:H39 | B:GLU16:OE2 | ||
| 2.63173 | Hydrogen Bond | LB:H41 | A:GLU128:OE2 | ||
| 2.86651 | Electrostatic | A:LYS38:HZ2 | LB | ||
| FFAR1 | 34.5128 | 1.75076 | Hydrogen Bond | A:LYS1035:HZ1 | LB:O16 |
| 2.66067 | Hydrogen Bond | A:GLY1110:HN | LB:O22 | ||
| 2.16996 | Hydrogen Bond | A:ARG1137:HH12 | LB:O17 | ||
| 1.90192 | Hydrogen Bond | A:ARG1137:HH22 | LB:O17 | ||
| 4.89805 | Electrostatic | A:GLU1022:OE2 | LB |