Figure 1
The three-dimensional geometry of the ligand-receptor complex. Best docking geometries (before the MD simulation phase) of steroid molecules on the active site of protease (A) or on the contacting sites of the spike protein docking with ACE2 (C) and final MD simulation snapshots of steroid molecules on the active site of protease (B) or the contacting sites of spike protein with ACE2 (D) are shown. Different potential binding pockets of protease and spike protein are shown by yellow (first pocket), violet (second pocket), green (third pocket), red (fourth pocket), and blue (fifth pocket) colors. The glycan linked to receptor-binding domain of spike is represented by ball. Inhibitor N3 is found at the active site of the protease. DEX, dexamethasone; P4, progesterone, T, testosterone, E2, estradiol; H, hydrocortisone; P, prednisone.
