Table 3.
Average MM/GBSA binding energy calculations of top ranked ligands (L7, L6 and L4) and favipiravir F.
Energies (kcal mol−1) | L7 | L6 | L4 | F |
---|---|---|---|---|
dGbind | −66.233 | −54.221 | −62.245 | −51.744 |
dGbindLipo | −4.841 | −30.671 | −2.438 | −36.9817 |
dGbindvdW | −42.406 | −60.802 | −42.117 | −39.732 |
dGbindCoulomb | −72.367 | −102.36 | −68.161 | −33.279 |
dGbindHbond | −8.402 | −3.237 | −5.412 | −1.672 |
dGbindPacking | −0.1861 | −1.933 | −1.423 | −0.372 |