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- W4309603526 endingPage "1122" @default.
- W4309603526 startingPage "1122" @default.
- W4309603526 abstract "Four compounds, hippacine, 4,2′-dihydroxy-4′-methoxychalcone, 2′,5′-dihydroxy-4-methoxychalcone, and wighteone, were selected from 4924 African natural metabolites as potential inhibitors against SARS-CoV-2 papain-like protease (PLpro, PDB ID: 3E9S). A multi-phased in silico approach was employed to select the most similar metabolites to the co-crystallized ligand (TTT) of the PLpro through molecular fingerprints and structural similarity studies. Followingly, to examine the binding of the selected metabolites with the PLpro (molecular docking. Further, to confirm this binding through molecular dynamics simulations. Finally, in silico ADMET and toxicity studies were carried out to prefer the most convenient compounds and their drug-likeness. The obtained results could be a weapon in the battle against COVID-19 via more in vitro and in vivo studies." @default.
- W4309603526 created "2022-11-28" @default.
- W4309603526 creator A5020589815 @default.
- W4309603526 creator A5028807146 @default.
- W4309603526 creator A5028997078 @default.
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- W4309603526 creator A5074335644 @default.
- W4309603526 creator A5084131229 @default.
- W4309603526 creator A5088150567 @default.
- W4309603526 date "2022-11-16" @default.
- W4309603526 modified "2023-10-14" @default.
- W4309603526 title "The Discovery of Potential SARS-CoV-2 Natural Inhibitors among 4924 African Metabolites Targeting the Papain-like Protease: A Multi-Phase In Silico Approach" @default.
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