Fig. 1.

Top: Schematic representation of the employed SBE-β-CDs, 5SBE, 6SBE and 7SBE. The label indicates the counter-clockwise sequence of substitutions, when the CD structure is oriented with the secondary hydroxyl groups pointing out of the plane. The numbers 2, 3 or 6 represent the position of the substitution group in each glucopyranoside ring and 0 indicates that no substitution is present in the corresponding ring. Down: Two-dimensional representation of SBE-β-CD and the equilibrium between neutral and protonated remdesivir. In the CD structure the blue SBE labels represent the groups that are substituted in all the structures studied by MD simulations and the red R label represents the group that is substituted in 6SBE and in 7SBE. The numbers in grey squares represent the position of the carbon atoms C2, C3 and C6 and that of the oxygen O4.