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- W4378980909 abstract "Aim: Structure-based identification of natural compounds against SARS-CoV-2, Delta and Omicron target proteins. Materials & methods: Several known antiviral natural compounds were subjected to molecular docking and MD simulation against SARS-CoV-2 Mpro, Helicase and Spike, including Delta and Omicron Spikes. Results: Of the docked ligands, 20 selected for each complex exhibited overall good binding affinities (-7.79 to -5.06 kcal/mol) with acceptable physiochemistry following Lipinski's rule. Finally, two best ligands from each complex upon simulation showed structural stability and compactness. Conclusion: Quercetin-3-acetyl-glucoside, Rutin, Kaempferol, Catechin, Orientin, Obetrioside and Neridienone A were identified as potential inhibitors of SARS-CoV-2 Mpro, Helicase and Spike, while Orientin and Obetrioside also showed good binding affinities with Omicron Spike. Catechin and Neridienone A formed stable complexes with Delta Spike." @default.
- W4378980909 created "2023-06-02" @default.
- W4378980909 creator A5003950043 @default.
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- W4378980909 date "2023-05-01" @default.
- W4378980909 modified "2023-09-27" @default.
- W4378980909 title "Structure-based virtual identification of natural inhibitors of SARS-CoV-2 and its Delta and Omicron variant proteins" @default.
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- W4378980909 doi "https://doi.org/10.2217/fvl-2022-0184" @default.
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