Fig. 8.

Molecular Dynamics simulation analysis of Pimozide and Ursodeoxycholic acid throughout the interaction with the Spike protein during 120 ns of simulation. A RMSD plots represent that the Pimozide-Spike and Ursodeoxycholic acid-Spike complexes have higher RMSD values than the free form of the Spike. B RMSD plots of Pimozide and Ursodeoxycholic acid during 120 ns of the simulation. Data show that Ursodeoxycholic acid has lower fluctuation with an RMSD value of 0.1 nm than Pimozide. C Rg plot indicates that Pimozide-Spike and Ursodeoxycholic acid-Spike have an Rg value less than the free form of the Spike. D SASA plot presents that Ursodeoxycholic acid-Spike and Pimozide-Spike have lower SASA values than the free form of the spike. E Hydrogen bond plot figures out that Ursodeoxycholic acid has a higher number of hydrogen bonds than Pimozide. F RMSF plot demonstrates that Ursodeoxycholic acid and Pimozide have higher RMSF fluctuation than the free form of the Spike