Evaluating Andrographolide as a Potent Inhibitor of NS3-4A Protease and Its Drug-Resistant Mutants Using In Silico Approaches

Figure 7

Ligand RMSD calculation plots for ligand bound complexes. The curves colored in blue and cyan show the instability of Asunaprevir inside the binding cavity of R155K and D168A mutants, respectively, while good stability is seen in wild type as shown by the green curve. Andrographolide is relatively very stable with very less deviation in the RMSD values for all the complexes (curves colored in black for R155K, red for D168A, and pink for wild-type structures, resp.). (Note: Asunaprevir is mentioned as STD and Andrographolide as Com 1.)