Table 1.
Compound | Binding Free Energy Estimate (kcal/mol) | Interactions | |
---|---|---|---|
H-Bond Interactions | Hydrophobic Interactions | ||
1,8-Cineole | −5.7 | - | Ser342, Cys285, Ile341, Leu340, Leu333, Met363, Ser289, Arg288, Val339, and Leu330 |
Amorfrutin B | −6.9 | Ser342 | Ser342, Ile341, Gly284, Leu255, Ile281, Arg288, Met329, Leu330, Ile326, Ala292, Leu333, Met348, Leu353, Val339, Met364, and Cys285 |