Figure 3.
Prediction of Binding Sites
(A) Aβ monomer (1–42) and protofibril (17–42).
(B) The binding constants for berberine (Ber) and Ber-D as predicted from molecular docking program for monomer and protofibril (Aβ17-42).
(C and D) (C) Protofibril (17–42)-ligand interaction diagram and (D) binding sites predicted for protofibril (Aβ1-42). The binding sites and binding constants for Ber and Ber-D compounds were predicted using autodock software. It can be seen, multiple binding sites were predicted for both protofibril (17–42) (based on 2BEG) and protofibril (1–42) (based on 5OQV).