Table 2.
Validation of molecular docking simulation.
| No | Drug Target Receptors | PDB ID | Docking Site (x; y;z) | Docking Area (x.y.z) | RMSD (Å) | ΔG (kcal/mol) | Number in Cluster (/100) | Judgement (<2 Å) |
|---|---|---|---|---|---|---|---|---|
| 1 | Human Pancreatic Lipase | 1LPB | −0.423, 16.723, 26.546 | 42 × 40 x 40 | 1.499 | −4.13 | 26 | Valid |
| 2 | Human Pancreatic α-Amylase | 2QV4 | 12.942, 47.17, 26.2 | 42 × 40 x 40 | 1.072 | −8.99 | 20 | Valid |
| 3 | Human Pancreatic α-Glucosidase | 3L4Y | −1.542, −19.201, −21.043 | 42 × 42 x 42 | 1.186 | −4.27 | 20 | Valid |
| 4 | Porcine Pancreatic Lipase | 1ETH | 54.515, 45.839, 122.106 | 44 × 44 x 44 | 1.984 | −8.45 | 24 | Valid |
| 5 | FTO Protein | 3LFM | 29.043, −6.644, −29.329 | 42 × 42 x 42 | 0.715 | −6.29 | 90 | Valid |
FTO: fat mass and obesity-associated; PDB ID: Protein Data Bank Identity; RMSD: Root-mean-square deviation.