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 complex structure of 3CLpro protein and synthetic peptidomimetic inhibitor N3. 3CLpro contains three domains, namely domain I, domain II, and domain III, and a connecting loop. Residues His41 and Cys145 are important catalytic dyads.

Figure 1. The complex structure of 3CLpro protein and synthetic peptidomimetic inhibitor N3. 3CLpro contains three domains, namely domain I, domain II, and domain III, and a connecting loop. Residues His41 and Cys145 are important catalytic dyads.