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

Figure 5. Resveratrol is predicted to bind the catalytic site of human α-mannosidases. Surface and backbone representations of human α-Man I (A) and homology model of human α-Man II (B) showing the computationally predicted location of RSV clusters. A detailed map of the molecular interactions of RSV in each cluster before (0 ns) and after 100 ns of molecular dynamics simulation. Each inset shows the detailed interactions of each RSV 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). The white inset in A shows a surface and backbone representations of human α-Man I docked to the α-Man I inhibitor kifunensine. Figures were prepared using PyMol 2.3 software.