Figure 3.

5-Hydroxycyclopenicillone binds to the Aβ_1-42 peptide via hydrophobic interactions in all-atom molecular dynamics simulations. (A) Chemical structure of 5-hydroxycyclopenicillone. (B) Typical binding conformations of 5-hydroxycyclopenicillone interacted with the Aβ_1-42 peptide. The backbone of the Aβ_1-42 peptide is shown in red. 5-Hydroxycyclopenicillone molecules are shown with a stick model. Red represents oxygen, white represents hydrogen, and green represents carbon. (C) Time dependence of atom contacts between the Aβ_1-42 peptide and 5-hydroxycyclopenicillone molecules (within 0.5 nm). (D) Analysis of Lennard-Jones and coulomb energies between the Aβ_1-42 peptide and 5-hydroxycyclopenicillone. The results were all averaged for three trajectories.