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

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

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