Abdullah R Alanzi, Mohammad K Parvez, Mohammed S Al-Dosari
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Structure-based virtual identification of natural inhibitors of SARS-CoV-2 and its Delta and Omicron variant proteins.
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.
期刊介绍：
Future Virology is a peer-reviewed journal that delivers essential information in concise, at-a-glance article formats. Key advances in the field are reported and analyzed by international experts, providing an authoritative but accessible forum for this ever-expanding area of research. It is an interdisciplinary forum for all scientists working in the field today.
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