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 first 10 main residues in 3CLpro that contribute to the binding free energy of 3CLpro and Indinavir. The ordinate indicates the value of binding free energy, and the abscissa indicates the residue.

Figure 3. The first 10 main residues in 3CLpro that contribute to the binding free energy of 3CLpro and Indinavir. The ordinate indicates the value of binding free energy, and the abscissa indicates the residue.