Table 2.
The free energy (ΔG) parameters and the binding scores of various isoquercitrin complexes were calculated by the MM-GBSA algorithm using the docked pose retrieved from the Glide algorithm.
| Complex | Isoquercitrin–IGF1R | Isoquercitrin–PIK3CA | Isoquercitrin–PTGS2 | Isoquercitrin–IL6 |
|---|---|---|---|---|
| Total ΔG Bind (NS) Kcal/mol | −40.41 | −54.81 | −42.60 | −21.82 |
| ΔG Bind(NS) Coulomb Kcal/mol | −27.18 | −44.49 | −58.85 | −20.61 |
| ΔG Bind Covalent Kcal/mol | 12.21 | 5.09 | 9.90 | 5.13 |
| ΔG Bind(NS) Hbond Kcal/mol | −2.55 | −6.21 | −4.74 | −1.99 |
| ΔG Bind(NS) Lipo Kcal/mol | −12.87 | −12.50 | −7.34 | −4.84 |
| ΔG Bind(NS) vdW Kcal/mol | −40.03 | −46.01 | −32.44 | −25.80 |
| ΔG Bind(NS) Solv GB Kcal/mol | 30.01 | 49.82 | 50.94 | 28.18 |
| Ligand stain energy Kcal/mol | 20.952 | 8.794 | 17.008 | 12.189 |