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 7. The RINs results of the residues-residues around the catalytic dyads His41-Cys145 of the 3CL^pro system and the 3CL^pro-Indinavir system, respectively. Among them, the red line represents the H-bond interaction, the black line represents the VDW interaction, and the green line represents the Pi-Pi interaction.

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