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 6. DCCM analysis of Cα atoms for 3CL^pro system (A) and 3CL^pro-Indinavir system (B), respectively. The red regions indicate negative correlation, and the blue regions indicate positive correlation. The darker the color, the stronger the correlation. Regions with significant differences in correlated motions have been marked with black dashed boxes.

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