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 2. Investigation on the binding pattern of 3CL^pro and Indinavir. (A) The location of the binding pocket between 3CL^pro and Indinavir. (B) The enlarged view of the binding pocket of 3CL^pro and Indinavir. (C) The interaction 2D diagram between 3CL^pro and Indinavir. The green rectangles represent VDW interaction. The pink rectangles represent charge and H-bond interactions. Here, the H-bond interactions with the main residues are indicated by the green dashed arrow pointing to the electron donor, and the H-bond interactions with the side chain residues are indicated by the blue dashed arrow pointing to the electron donor.

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