Figure 3.

The 2D interaction diagram for the last poses of SARS-CoV-2 M^pro docked with bioactive compounds after MD simulations: (a) licuraside, (b) glucoliquiritin apioside, (c) 7,3′-Dihydroxy-5′-methoxyisoflavone, (d) licuroside, and (e) glycyrrhizin, extracted from 100 ns MD simulation. Herein, hydrogen bond formation (pink arrows), hydrophobic (green), polar (blue), red (negative), violet (positive), glycine (grey), and π-π stacking (green line) interactions are also shown in the respective docked complexes.