Fig. 5.

Hydrogen bond analyses of SARS-CoV-2 M^pro protein and protein-ligand complexes during 100 ns simulation. (A) Number of hydrogen bonds in the SARS-CoV2 M^pro protein in unbound, bound with lopinavir and quercetin-3-rutinoside-7-glucoside. (B) Hydrogen bond between M^pro protein and solvent in unbound state, bound with lopinavir and quercetin-3-rutinoside-7-glucoside. (C) Number of hydrogen bonds formed between M^pro and lopinavir (D) Number of hydrogen bonds formed between M^pro protein and quercetin-3-rutinoside-7-glucoside. Unbound protein parameters are depicted in black color. Parameters for M^pro-lopinavir and M^pro-quercetin-3-rutinoside-7-glucoside complex are represented in red and green color respectively.