ArticleFuture virology2023
Structure-based virtual identification of natural inhibitors of SARS-CoV-2 and its Delta and Omicron variant proteins.
Article in Future virology, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Effects of Green Tea Gargling on COVID-19: A Multicenter RCT.AJPM focus · 2026Article
- The Interaction Between Orientin and the Spike of SARS-CoV-2: An In Silico and Experimental Approach.Viruses · 2025Article
- The Inhibiting Effect of GB-2, (+)-Catechin, Theaflavin, and Theaflavin 3-Gallate on Interaction between ACE2 and SARS-CoV-2 EG.5.1 and HV.1 Variants.International journal of molecular sciences · 2024Article
- Identifying Potential Human Monoacylglycerol Lipase Inhibitors from the Phytoconstituents ofJournal of experimental pharmacology · 2024Article
- Article
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Authors and funding
3 authors.
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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.
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