COVID-19 Research Paper Volume 13, Issue 5 pp 6258—6272

Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CLpro through high-throughput virtual screening and molecular dynamics simulation

The RINs results of the residues-residues around the catalytic dyads His41-Cys145 of the 3CLpro system and the 3CLpro-Indinavir system, respectively. Among them, the red line represents the H-bond interaction, the black line represents the VDW interaction, and the green line represents the Pi-Pi interaction.

Figure 7. The RINs results of the residues-residues around the catalytic dyads His41-Cys145 of the 3CLpro system and the 3CLpro-Indinavir system, respectively. Among them, the red line represents the H-bond interaction, the black line represents the VDW interaction, and the green line represents the Pi-Pi interaction.