Fig. 10

Water molecules mediate a large number of interactions between flavonoids and SIRT6 as observed during MD simulations. a Water-mediated H-bonds formed with quercetin (QUE) in the main MD simulation. b Water-mediated H-bonds formed with QUE in the replica MD simulation. c Water-mediated H-bonds formed with isoquercetin (HW2) in the main MD simulation. d Water-mediated H-bonds formed with HW2 in the replica MD simulation. e, g 3D view of the formation of a frequent (occupancy \(\ge\) 50%) water-mediated H-bond network involving the sugar moiety of HW2 as observed in the main MD simulation. f, h 3D view of the formation of a frequent (occupancy \(\ge\) 50%) water-mediated H-bond network involving the sugar moiety of HW2 as observed in the replica MD simulation