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. 2024 Sep 26;10(19):e38479. doi: 10.1016/j.heliyon.2024.e38479

Table 3.

Average MM/GBSA binding energy calculations of top ranked ligands (L7, L6 and L4) and favipiravir F.

Energies (kcal mol1) 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