Table 9 The binding energy, H-bonds, H-bond distances, hydrophobic and electrostatic interactions of receptor, and the ligands with the highest docking scores
Ligands | Binding energy (kcal/mol) | H-bonds | H-bond distances | Hydrophobic interactions | Electrostatic interactions |
|---|---|---|---|---|---|
11 | − 9.1 | GLU88, GLN67 | 2.86658, 2.77632 | TYR87, TYR71, LEU52, TYR87, ALA69 | ASP56, GLU88 |
13 | − 9.3 | GLU88, GLN67 | 2.78089, 2.91512 | TYR87, TYR71, LEU52, TYR87, ALA69 | ASP56, GLU88 |
14 | − 8.9 | GLN67, GLN67 | 2.58747,2.377 | TYR87, TYR71, TYR71, ALA69, LEU52 | ASP56, GLU88, GLU88 |
15 | − 8.9 | GLN67, GLN67 | 2.74137,2.57359 | TYR87, TYR71, ALA69, LEU52 | ASP56, GLU88 |
17 | − 8.9 | GLN67, GLU88, GLN67 | 3.0818,3.03569, 2.74824 | TYR87, TYR71, LEU52, TYR87 ALA69 | ASP56, GLU88 |
24 | − 8.9 | GLN67, GLY68, GLN67 | 2.52375,2.5966, 2.29024 | TYR87, ALA69 LEU52 | ASP56, GLU88 GLU88 |
26 | − 9.0 | ASN72 | 2.22541 | TYR87, TYR71, LEU52, TYR87, ALA69, LEU52 | ASP56, GLU88 |
30 | − 9.0 | ASN72 | 2.49659 | TYR87, TYR71, LEU52, TYR87, ALA69, LEU52 | ASP56, GLU88 GLU88 |