Fig. 9. Representative structures of lead1 within PLpro putative pocket. (A) Structure of lead 1 (spheres, carbon atoms violet) at the beginning of MD simulation. (B) Interaction of lead 1 with the key residues. (C) Lead 1 after 30 ns (sphere, carbon atoms yellow), (D) the interaction of lead 1 at 30 ns and it is observed that 5-amino-2-methoxyphenol moved upward and showed hydrophobic interactions with P247 and A246 and 6-hydroxy-pyrmidine-dione formed H-bond with Y268. (E) Lead 1 at the end of the simulation (sphere, carbon atoms blue), (F) the interaction of lead 1 at the end of the MD.