Table 3.
Predicted free binding energies (ΔGbind) from the MM-GBSA calculation and the energy components of the top-ranked compounds in complex with exo-1,3-β-glucanase.
| Entry | ΔGvdw
a (kcal/mol) |
ΔGcoul
b (kcal/mol) |
ΔGHbond
c (kcal/mol) |
ΔGLipo
d (kcal/mol) |
ΔGPack
e (kcal/mol) |
ΔGSolGB
f (kcal/mol) |
ΔGbind
g (kcal/mol) |
|---|---|---|---|---|---|---|---|
| Sesamin | −45.74 | −14.29 | −1.14 | −29.53 | −4.91 | 26.31 | −61.67 |
| Pinoresinol | −43.91 | −12.11 | −1.07 | −26.82 | −2.11 | 24.67 | −59.31 |
| Caflanone | −35.17 | −9.23 | −1.04 | −27.14 | −0.73 | 19.16 | −53.22 |
| Herbacetin | −34.28 | −13.48 | −3.22 | −28.79 | −4.31 | 20.37 | −58.87 |
a Contribution of van der Waals interaction energy to the binding free energy; b contribution of Coulomb energy to the binding free energy; c hydrogen-bonding contribution to the binding free energy; d contribution of the lipophilic energy to the binding free energy; e π−π packing energy contribution to the binding free energy; f generalized Born electrostatic solvation energy contribution to the binding free energy; g total binding free energy.