Discovery of genistein derivatives as potential SARS-CoV-2 main protease inhibitors by virtual screening, molecular dynamics simulations and ADMET analysis.

In addition, a statistical analysis on the docking scores of all ligands were also conducted, and found that the number of docking ligands showed a trend of more in the middle (about −7.5) and less on both sides with the distribution of docking scores ( Figure 4 ), and the distribution trend of docking scores between the two molecules was highly consistent, which indicates that the two molecular docking results are related, and further correlation can be made.

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