Table 6 Docking results with the interacting residues
Lowest binding energy (kcal/mol) | vdW + Hbond + desolv energy (kcal/mol) | Torsional free energy (kcal/mol) | |
|---|---|---|---|
-4.400 | -3.940 | 1.190 | |
Inhibition constant (µM) | Electrostatic energy (kcal/mol) | Interaction bond | |
Hydrogen-bonding | Hydrophobic-bonding | ||
598.780 | -1.650 | ASN100 | Thr33 |
Final intermolecular energy (kcal/mol) | Final total internal energy (kcal/mol) | ASN12 | Val34 |
-5.590 | -2.520 | ASP11 | Cys35 |