Figure 9
From: A hydrated 2,3-diaminophenazinium chloride as a promising building block against SARS-CoV-2
MD simulation trajectory analysis from 100 ns time frame in triplicate displayed (A) Number of hydrogen bonds formed between DAPH+Cl− and proteins during 100 ns simulation R1 (replicate 1) Mpro (red), nsp2 (green) and nsp7-nsp8 (blue); R2 (replicate 2) Mpro (purple), nsp2 (orange) and nsp7-nsp8 (dark red) and R3 (replicate 3) Mpro (black), nsp2 (yellow) and nsp7-nsp8 (parrot green); (B) 2D interaction plot of DAPH+Cl− with Mpro (left panel), nsp2 (middle panel) and nsp7-nsp8 (right panel) during 100 ns of simulation. Dotted (purple) lines indicate H-bonds, amino acid residues inside sphere and H2O displaying water bridges.
