Docking validation result and Protein-ligand interaction prediction results.
收藏Mendeley Data2021-03-18 更新2026-04-09 收录
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Validation of docking study: Fig S1 shows the top-ranked docked pose selection, of binder X77 of SARS-CoV-2 Mpro, that is overlaid onto the original pose within the active site of Mpro enzyme with and RMSD value of 1.2 Å. Protein-Ligand Interaction Prediction: Sofosbuvir and the control compound X77 showed interactions with all three residues, whereas indinavir, maraviroc, and nelfinavir mesylate exhibited interactions with only His41 and Glu166 (Fig S2-6 Table S1-S5).
创建时间：
2021-03-18
