Table 1 The energies for the binding between the small molecules and NA.
Molecules | (vdW + Hbond + desolv) energy(kcal/mol) | Electrostatic energy (kcal/mol) | Total Internal energy (kcal/mol) | The best docking energy (kcal/mol) | Inhibition constant (nM) |
|---|---|---|---|---|---|
Zanamvir | −11.1 | −3.1 | −17.92 | −11.24 | 5.73 |
Quercetin | −8.09 | −0.59 | −19.65 | −10.23 | 31.97 |
Chlorogenic acid | −11.1 | −2.49 | −22.43 | −11.05 | 7.98 |
