Fig. 11
From: In vitro enzymatic and cell culture assays for SARS-CoV-2 main protease interaction with ambenonium
Hydrogen bonds observed during MD simulations between the dimer and ambenonium. This plot illustrates the temporal evolution of hydrogen bond interactions between the ligand ambenonium and dimeric residues throughout a MD simulation. The x-axis denotes the simulation frames, while the y-axis lists the amino acid residues forming hydrogen bonds with the ligand. Each black dot represents an observed interaction at a given frame, highlighting fluctuations in binding dynamics. Notably, CYS145, HIS41, and THR25 emerge as key interacting residues, potentially influencing ligand stabilization and dimer stability.
