Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL<sup>pro</sup> through high-throughput virtual screening and molecular dynamics simulation

Wen-Shan Liu; Han-Gao Li; Chuan-Hua Ding; Hai-Xia Zhang; Rui-Rui Wang; Jia-Qiu Li

doi:doi:10.18632/aging.202703

← Back

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

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

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

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

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