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

Stability evaluation of 3CLpro system and 3CLpro-Indinavir system. (A) RMSD of all main chain atoms of 3CLpro system and 3CLpro-Indinavir system. (B) RMSF of side chain atoms of 3CLpro system and 3CLpro-Indinavir system. The black line indicates the result of the 3CLpro system, and the red line indicates the result of the 3CLpro-Indinavir system. In addition, these regions (residues Glu47-Tyr54, Phe140-Cys145, His163-Pro168 and Val186-Thr190) are highlighted with blue dotted box.

Figure 4. Stability evaluation of 3CLpro system and 3CLpro-Indinavir system. (A) RMSD of all main chain atoms of 3CLpro system and 3CLpro-Indinavir system. (B) RMSF of side chain atoms of 3CLpro system and 3CLpro-Indinavir system. The black line indicates the result of the 3CLpro system, and the red line indicates the result of the 3CLpro-Indinavir system. In addition, these regions (residues Glu47-Tyr54, Phe140-Cys145, His163-Pro168 and Val186-Thr190) are highlighted with blue dotted box.