Priority Research Paper Volume 12, Issue 1 pp 8—34

Figure 4. Resveratrol is predicted to bind allosteric sites in the surface of human GAA. Surface and backbone representations of human GAA showing the computationally-predicted location of RSV (top panels) and acarbose (bottom panels) clusters. A detailed map of the molecular interactions of RSV and acarbose in each cluster before (0 ns) and after 100 ns of molecular dynamics simulation. Each inset shows the detailed interactions of each RSV/acarbose cluster docked to human GAA using the PLIP algorithm [124], indicating the participating amino acids involved in the interaction and the type of interaction (hydrogen bonds, hydrophilic interactions, salt bridges, Π-stacking, etc). Figures were prepared using PyMol 2.3 software.