Table 5. Binding Energy and Interaction Residues of Bromophenols from S. latiuscula against BACE1 (2wjo).
| compounds | binding energy (kcal/mol)a | H-bond interactions | other interactions |
|---|---|---|---|
| 1 | –6.59 | Ser10, Gly11, Thr232, Gln304 | Arg307, Pro308, Ala335, Glu339 (π–anion) |
| 2 | –5.98 | Gly11, Gln304 (2 bonds) | Arg307, Val336, Ala335, Pro308, Glu339 (π–anion), Ser10 |
| 3 | –8.79 | Ser36, Ile126 (2 bonds), Gly230, Asp228 | Asp32 (π–anion), Val69, Tyr71, Trp76, Arg128 (π–alkyl) |
| QUDb | –11.20 | Asp32, Asp228 (2 bonds), Gly230 | Tyr71 (π–π T-shaped), Phe108 (π–π T-shaped), Val332 |
| PMFb | –6.50 | Ser10 | Gly156 (amide−π stacked), Pro308, Ala168 (π–σ), Thr232, Glu339 (π–anion), Arg307, Ala335, Val170, Gln304 |
a
Estimated binding energy of the ligand–receptor complex.
b
Reference ligands (QUD, 2-amino-3-{(1R)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium and PMF, 3,5,7,3′,4′-pentamethoxyflavone).