BACE1 Inhibition Utilizing Organic Compounds Holds Promise as a Potential Treatment for Alzheimer’s and Parkinson’s Diseases

Figure 3

(a) RMSD, (b) RMSF, (c) total energy, and (d) radius of gyration plots of BACE1 backbone atoms in the presence of top-ranked anthraquinones and DB07206 during a 100 ns MD simulation. The x-axis presents the residue in the plot (b) and the simulation time in other plots. The y-axis presents RMSD, RMSF, total energy, and radius of gyration in plots (a–d), respectively. The location of the asterisks in part (b) is within the protein’s active site. RMSD, root-mean-square deviations; RMSF, root-mean-square fluctuation; BACE1, β-site amyloid precursor protein cleaving enzyme 1; MD, molecular dynamics; DB07206, 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE.

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